1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 660887
• 分子式: C27H28ClNO5
• 平均质量: 481.96792
• 单一同位素质量: 481.16560068
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCc1ccccc1OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C27H28ClNO5/c1-31-23-7-5-4-6-18(23)8-11-26(30)29-12-13-34-27-20(17-29)14-19(15-25(27)33-3)22-16-21(28)9-10-24(22)32-2/h4-7,9-10,14-16H,8,11-13,17H2,1-3H3
• InChIKey: ICGFKQWLGHZMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-[3-(2-methoxyphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8695054
• LogD (pH = 7.4): 4.8695054
• Log P: 4.8695054
• 摩尔折射率: 132.0196 cm^3
• 极化性: 52.477253 Å^3
• 极化表面积: 57.23 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: 0
• Log P: 4.78
• LOG S: -5.95
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4