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

• ChemBase编号: 430173
• 分子式: C23H30ClNO4
• 平均质量: 419.9416
• 单一同位素质量: 419.18633613
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1Cc2cc(C(CC(C)C)O)ccc2OCC1
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)C(CC(C)C)O)c(cc1OC)Cl
• InChI: InChI=1S/C23H30ClNO4/c1-15(2)9-20(26)16-5-6-21-18(10-16)14-25(7-8-29-21)13-17-11-22(27-3)23(28-4)12-19(17)24/h5-6,10-12,15,20,26H,7-9,13-14H2,1-4H3
• InChIKey: REIMARVMXIKERZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7488422
• LogD (pH = 7.4): 4.477143
• Log P: 4.501957
• 摩尔折射率: 116.347 cm^3
• 极化性: 45.479164 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 4.9
• LOG S: -4.06
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4