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

• ChemBase编号: 825134
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc2oc(nc2cc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C20H19N5O3/c1-11(18-22-12(2)24-25-18)21-19(26)13-7-8-16-17(10-13)28-20(23-16)14-5-4-6-15(9-14)27-3/h4-11H,1-3H3,(H,21,26)(H,22,24,25)
• InChIKey: GLZOMTPZWDHLNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.916946
• LogD (pH = 7.4): 2.907515
• Log P: 2.9173615
• 摩尔折射率: 114.1824 cm^3
• 极化性: 40.419224 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.18
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5