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

• ChemBase编号: 519347
• 分子式: C26H28ClNO4
• 平均质量: 453.95782
• 单一同位素质量: 453.17068606
• SMILES: c1(c(c(CN2Cc3cc(C(Cc4ccccc4)O)ccc3OCC2)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C26H28ClNO4/c1-30-24-11-9-20(25(27)26(24)31-2)16-28-12-13-32-23-10-8-19(15-21(23)17-28)22(29)14-18-6-4-3-5-7-18/h3-11,15,22,29H,12-14,16-17H2,1-2H3
• InChIKey: AJUBIPMDWXZTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1428847
• LogD (pH = 7.4): 4.8788023
• Log P: 4.9041734
• 摩尔折射率: 127.2924 cm^3
• 极化性: 49.49397 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: 4.78
• LOG S: -4.75
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5