7-(1,3-benzothiazol-2-yl)-4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 426305
• 分子式: C30H27ClN2O4S
• 平均质量: 547.06438
• 单一同位素质量: 546.13800603
• SMILES: C1(C(=O)N2Cc3c(c(cc(c4nc5c(s4)cccc5)c3)OC3CCOC3)OCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C30H27ClN2O4S/c31-22-7-5-21(6-8-22)30(10-11-30)29(34)33-12-14-36-27-20(17-33)15-19(16-25(27)37-23-9-13-35-18-23)28-32-24-3-1-2-4-26(24)38-28/h1-8,15-16,23H,9-14,17-18H2
• InChIKey: JYAVUARXXBPMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-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): 5.7944064
• LogD (pH = 7.4): 5.7945495
• Log P: 5.7945514
• 摩尔折射率: 156.4117 cm^3
• 极化性: 58.66828 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.3
• LOG S: -6.96
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5