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

• ChemBase编号: 369379
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: C1(C(C1)(CC)CC)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CC1(CC)CC
• InChI: InChI=1S/C25H36N2O4/c1-4-25(5-2)15-21(25)23(28)27-12-13-31-22-7-6-18(14-20(22)17-27)16-26-10-8-19(9-11-26)24(29)30-3/h6-7,14,19,21H,4-5,8-13,15-17H2,1-3H3
• InChIKey: JKFDYFJYJKQLEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94237936
• LogD (pH = 7.4): 2.6753552
• Log P: 3.228742
• 摩尔折射率: 120.6847 cm^3
• 极化性: 47.301266 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.12
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4