1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 578465
• 分子式: C27H28ClNO6
• 平均质量: 497.96732
• 单一同位素质量: 497.1605153
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1cccc(c1)Cl
• InChI: InChI=1S/C27H28ClNO6/c1-31-22-10-17(11-23(32-2)27(22)34-4)12-25(30)29-8-9-35-26-20(16-29)13-19(15-24(26)33-3)18-6-5-7-21(28)14-18/h5-7,10-11,13-15H,8-9,12,16H2,1-4H3
• InChIKey: UVWJIUQLOZJKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 7-(3-chlorophenyl)-9-methoxy-4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2672653
• LogD (pH = 7.4): 4.2672653
• Log P: 4.2672653
• 摩尔折射率: 133.8818 cm^3
• 极化性: 53.161285 Å^3
• 极化表面积: 66.46 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: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.56
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 3