2-methyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 778918
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-29-25(21-12-6-7-13-22(21)28-29)26(31)27-15-16-30-17-20-11-5-8-14-23(20)32-24(18-30)19-9-3-2-4-10-19/h2-5,8-11,14,24H,6-7,12-13,15-18H2,1H3,(H,27,31)
• InChIKey: CKDXYIQQOXSOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 2-methyl-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.036683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0359058
• LogD (pH = 7.4): 3.6244814
• Log P: 3.9197552
• Molar Refractivity: 137.2811 cm^3
• Polarizability: 48.079674 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.38
• LOG S: -6.52
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5