7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 511657
• 分子式: C32H36N2O3
• 平均质量: 496.63984
• 单一同位素质量: 496.27259302
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C32H36N2O3/c35-32(30-20-29(30)26-9-5-2-6-10-26)34-17-18-36-31-12-11-25(19-27(31)22-34)21-33-15-13-28(14-16-33)37-23-24-7-3-1-4-8-24/h1-12,19,28-30H,13-18,20-23H2/t29-,30+/m0/s1
• InChIKey: AEPYOPVDPGNPPJ-XZWHSSHBSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8065382
• LogD (pH = 7.4): 3.5655508
• Log P: 4.640016
• 摩尔折射率: 147.0397 cm^3
• 极化性: 57.225414 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7