7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-(quinoline-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 444078
• 分子式: C31H26N2O4S
• 平均质量: 522.61414
• 单一同位素质量: 522.16132832
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)c2nc4c(cc2)cccc4)C3)csc2c1cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C31H26N2O4S/c34-31(27-10-9-20-5-1-3-7-26(20)32-27)33-12-14-36-30-22(17-33)15-21(16-28(30)37-23-11-13-35-18-23)25-19-38-29-8-4-2-6-24(25)29/h1-10,15-16,19,23H,11-14,17-18H2
• InChIKey: WAJRYQXCWWRJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-(quinoline-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-(quinoline-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(2-quinolinylcarbonyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4768214
• LogD (pH = 7.4): 5.476825
• Log P: 5.476825
• 摩尔折射率: 146.1355 cm^3
• 极化性: 60.005074 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.85
• LOG S: -6.8
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4