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

• ChemBase编号: 392953
• 分子式: C26H33ClN2O5
• 平均质量: 489.00362
• 单一同位素质量: 488.20779985
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1cc2CN(Cc3c(c(c(cc3)OC)OC)Cl)CCOc2cc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C26H33ClN2O5/c1-31-23-10-8-19(24(27)25(23)32-2)16-28-12-13-34-22-9-7-18(14-20(22)17-28)15-29-11-5-4-6-21(29)26(30)33-3/h7-10,14,21H,4-6,11-13,15-17H2,1-3H3
• InChIKey: NSBZVSLFJDQXGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.56598
• LogD (pH = 7.4): 4.145925
• Log P: 4.226218
• 摩尔折射率: 132.7224 cm^3
• 极化性: 51.98763 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.92
• LOG S: -2.79
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5