1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 732004
• 分子式: C25H30ClNO4
• 平均质量: 443.963
• 单一同位素质量: 443.18633613
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)C(C)C
• InChI: InChI=1S/C25H30ClNO4/c1-17(2)25(28)27-9-11-30-24-20(15-27)12-19(18-6-5-7-21(26)13-18)14-23(24)31-16-22-8-3-4-10-29-22/h5-7,12-14,17,22H,3-4,8-11,15-16H2,1-2H3
• InChIKey: SGILNXKDWWCMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 7-(3-chlorophenyl)-4-isobutyryl-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.012619
• LogD (pH = 7.4): 5.0126195
• Log P: 5.0126195
• 摩尔折射率: 121.8274 cm^3
• 极化性: 48.863014 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.79
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4