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

• ChemBase编号: 337396
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: N1(C(=O)c2ccc(cc2)Cl)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN2O4/c1-30-24(29)19-8-10-26(11-9-19)15-17-2-7-22-20(14-17)16-27(12-13-31-22)23(28)18-3-5-21(25)6-4-18/h2-7,14,19H,8-13,15-16H2,1H3
• InChIKey: KHVLBRFXIXMWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(4-chlorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(4-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[4-(4-chlorobenzoyl)-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): 1.144619
• LogD (pH = 7.4): 2.8775895
• Log P: 3.4309614
• 摩尔折射率: 120.5351 cm^3
• 极化性: 46.399296 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.4
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4