1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 535147
• 分子式: C34H32N2O5S
• 平均质量: 580.69328
• 单一同位素质量: 580.20319313
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C3)csc2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)OC
• InChI: InChI=1S/C34H32N2O5S/c1-38-27-10-11-30(39-2)24(18-27)20-33(37)36-14-16-41-34-25(21-36)17-23(29-22-42-32-9-4-3-8-28(29)32)19-31(34)40-15-12-26-7-5-6-13-35-26/h3-11,13,17-19,22H,12,14-16,20-21H2,1-2H3
• InChIKey: WDQOCISMZWSCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2,5-dimethoxyphenyl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-[(2,5-dimethoxyphenyl)acetyl]-9-[2-(2-pyridinyl)ethoxy]-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): 5.3342547
• LogD (pH = 7.4): 5.5191927
• Log P: 5.522202
• 摩尔折射率: 162.5868 cm^3
• 极化性: 65.41805 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.93
• LOG S: -7.84
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7