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

• ChemBase编号: 688067
• 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)c2occc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(c1ccco1)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C29H24N2O4S/c32-29(25-8-5-13-33-25)31-12-15-35-28-21(18-31)16-20(24-19-36-27-9-2-1-7-23(24)27)17-26(28)34-14-10-22-6-3-4-11-30-22/h1-9,11,13,16-17,19H,10,12,14-15,18H2
• InChIKey: WJJCMZAUAVLBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(furan-2-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-2-carbonyl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(2-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): 4.729678
• LogD (pH = 7.4): 4.9146166
• Log P: 4.917626
• 摩尔折射率: 137.9999 cm^3
• 极化性: 55.18873 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: -7.4
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6