7-(1,3-benzothiazol-2-yl)-4-(3-chlorobenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 447876
• 分子式: C27H23ClN2O4S
• 平均质量: 507.00052
• 单一同位素质量: 506.10670591
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1cc(Cl)ccc1)C2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H23ClN2O4S/c28-20-5-3-4-17(13-20)27(31)30-9-11-33-25-19(15-30)12-18(14-23(25)34-21-8-10-32-16-21)26-29-22-6-1-2-7-24(22)35-26/h1-7,12-14,21H,8-11,15-16H2
• InChIKey: UFRMOQZMSJEOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(3-chlorobenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(3-chlorobenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(3-chlorobenzoyl)-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): 5.1789665
• LogD (pH = 7.4): 5.179109
• Log P: 5.179111
• 摩尔折射率: 145.087 cm^3
• 极化性: 53.66225 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: 5.52
• LOG S: -6.52
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4