10-methoxy-5-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 474264
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCCC1)c(OC)ccc3)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H34N4O3/c1-31-25-12-11-23(32-14-6-16-36-28-22(19-32)9-5-10-26(28)35-2)17-24(25)27(30-31)29(34)33-15-13-20-7-3-4-8-21(20)18-33/h3-5,7-10,23H,6,11-19H2,1-2H3
• InChIKey: FKHLYZMNJKQMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95633435
• LogD (pH = 7.4): 2.7273667
• Log P: 3.6852515
• Molar Refractivity: 152.7288 cm^3
• Polarizability: 53.55455 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.76
• LOG S: -5.48
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2