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

• ChemBase编号: 590106
• 分子式: C29H29NO6S
• 平均质量: 519.60866
• 单一同位素质量: 519.17155865
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1csc2c1cccc2
• InChI: InChI=1S/C29H29NO6S/c1-32-23-11-18(12-24(33-2)29(23)35-4)13-27(31)30-9-10-36-28-20(16-30)14-19(15-25(28)34-3)22-17-37-26-8-6-5-7-21(22)26/h5-8,11-12,14-15,17H,9-10,13,16H2,1-4H3
• InChIKey: PZUOOAGJDIEYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-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-(1-benzothiophen-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 7-(1-benzothien-3-yl)-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): 4.5392456
• LogD (pH = 7.4): 4.5392456
• Log P: 4.5392456
• 摩尔折射率: 142.4171 cm^3
• 极化性: 57.4637 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -6.11
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 3