2-(3-methoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 506692
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(nc2c(o1)cc(C(=O)NCCc1c(ncs1)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C21H19N3O3S/c1-13-19(28-12-23-13)8-9-22-20(25)14-6-7-17-18(11-14)27-21(24-17)15-4-3-5-16(10-15)26-2/h3-7,10-12H,8-9H2,1-2H3,(H,22,25)
• InChIKey: GTUHGNPPPRXOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1966887
• LogD (pH = 7.4): 3.1970134
• Log P: 3.1970174
• 摩尔折射率: 117.325 cm^3
• 极化性: 42.261875 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.89
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5