5-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 842909
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)[C@H]2Nc3c(C2)cccc3)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)[C@@H]1Cc2c(N1)cccc2
• InChI: InChI=1S/C20H22N2O3/c1-24-18-9-4-7-15-13-22(10-5-11-25-19(15)18)20(23)17-12-14-6-2-3-8-16(14)21-17/h2-4,6-9,17,21H,5,10-13H2,1H3/t17-/m0/s1
• InChIKey: XCNXJMVZZDJRED-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[(2S)-2,3-dihydro-1H-indol-2-ylcarbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1137872
• LogD (pH = 7.4): 2.1138265
• Log P: 2.113827
• Molar Refractivity: 97.4423 cm^3
• Polarizability: 36.89358 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.73
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2