7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 684984
• 分子式: C26H27ClN2O4S
• 平均质量: 499.02158
• 单一同位素质量: 498.13800603
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C26H27ClN2O4S/c1-17-28-23(16-34-17)26(30)29-8-10-32-25-20(14-29)11-19(18-5-4-6-21(27)12-18)13-24(25)33-15-22-7-2-3-9-31-22/h4-6,11-13,16,22H,2-3,7-10,14-15H2,1H3
• InChIKey: WOMSFTANYNQFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 4.7909765
• LogD (pH = 7.4): 4.7909794
• Log P: 4.7909794
• 摩尔折射率: 132.5736 cm^3
• 极化性: 52.279354 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.51
• LOG S: -7.17
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5