methyl 1-({4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 326485
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H32N4O4/c1-34-27(33)20-10-12-30(13-11-20)17-19-6-7-24-21(16-19)18-31(14-15-35-24)26(32)9-8-25-28-22-4-2-3-5-23(22)29-25/h2-7,16,20H,8-15,17-18H2,1H3,(H,28,29)
• InChIKey: BRZWOOOZGCDLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[3-(1H-benzimidazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.824299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11653726
• LogD (pH = 7.4): 1.8461308
• Log P: 2.4035194
• 摩尔折射率: 132.7186 cm^3
• 极化性: 52.729 Å^3
• 极化表面积: 87.76 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.82
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6