methyl 4-[(7-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]benzoate

• ChemBase编号: 538194
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4ccc(C(=O)OC)cc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)C(=O)OC)CC
• InChI: InChI=1S/C29H39N3O4/c1-4-32(5-2)28(33)25-7-6-14-30(20-25)19-23-10-13-27-26(17-23)21-31(15-16-36-27)18-22-8-11-24(12-9-22)29(34)35-3/h8-13,17,25H,4-7,14-16,18-21H2,1-3H3
• InChIKey: VTQIDNVPEJRDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(7-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoate
• 别名: methyl 4-{[7-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62395346
• LogD (pH = 7.4): 2.3819222
• Log P: 3.8378367
• 摩尔折射率: 143.6162 cm^3
• 极化性: 55.43441 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.85
• LOG S: -2.99
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6