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

• ChemBase编号: 346276
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc2c(o1)cc(C(=O)NCCc1n(cnn1)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C20H19N5O3/c1-25-12-22-24-18(25)8-9-21-19(26)13-6-7-16-17(11-13)28-20(23-16)14-4-3-5-15(10-14)27-2/h3-7,10-12H,8-9H2,1-2H3,(H,21,26)
• InChIKey: IYMXTHSEVUPPAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.452064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4405158
• LogD (pH = 7.4): 1.4406853
• Log P: 1.4406874
• 摩尔折射率: 114.9697 cm^3
• 极化性: 40.427944 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6