2-[(4-chlorophenyl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 845201
• 分子式: C21H18ClN3O2S
• 平均质量: 411.90452
• 单一同位素质量: 411.08082551
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1nc(cs1)C)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C21H18ClN3O2S/c1-13-12-28-20(23-13)11-25(2)21(26)15-5-8-18-17(10-15)24-19(27-18)9-14-3-6-16(22)7-4-14/h3-8,10,12H,9,11H2,1-2H3
• InChIKey: RIUPZETYWJNTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7669625
• LogD (pH = 7.4): 3.7671077
• Log P: 3.7671096
• 摩尔折射率: 109.3018 cm^3
• 极化性: 42.69373 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5