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

• ChemBase编号: 388425
• 分子式: C29H24N2O4S
• 平均质量: 496.57686
• 单一同位素质量: 496.14567826
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)c2cocc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(c1cocc1)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C29H24N2O4S/c32-29(20-8-12-33-18-20)31-11-14-35-28-22(17-31)15-21(25-19-36-27-7-2-1-6-24(25)27)16-26(28)34-13-9-23-5-3-4-10-30-23/h1-8,10,12,15-16,18-19H,9,11,13-14,17H2
• InChIKey: VCYULLCRVVIFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(furan-3-carbonyl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(furan-3-carbonyl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(3-furoyl)-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): 4.809677
• LogD (pH = 7.4): 4.9946156
• Log P: 4.997625
• 摩尔折射率: 138.1224 cm^3
• 极化性: 55.185215 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.59
• LOG S: -7.05
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6