7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 842401
• 分子式: C29H28N2O3S
• 平均质量: 484.60922
• 单一同位素质量: 484.18206377
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)C2CCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)C1CCC1
• InChI: InChI=1S/C29H28N2O3S/c32-29(20-6-5-7-20)31-13-15-34-28-22(18-31)16-21(25-19-35-27-10-2-1-9-24(25)27)17-26(28)33-14-11-23-8-3-4-12-30-23/h1-4,8-10,12,16-17,19-20H,5-7,11,13-15,18H2
• InChIKey: RHNCFDSTOPZEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(cyclobutylcarbonyl)-9-[2-(2-pyridinyl)ethoxy]-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): 5.039622
• LogD (pH = 7.4): 5.2245603
• Log P: 5.2275696
• 摩尔折射率: 136.9387 cm^3
• 极化性: 55.602135 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.1
• LOG S: -7.12
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6