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

• ChemBase编号: 829587
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc2oc(nc2cc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C19H17N5O4/c1-10(16-22-19(26)24-23-16)20-17(25)11-6-7-14-15(9-11)28-18(21-14)12-4-3-5-13(8-12)27-2/h3-10H,1-2H3,(H,20,25)(H2,22,23,24,26)
• InChIKey: UYXIYYRVXIYKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.38245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9709886
• LogD (pH = 7.4): 1.9318844
• Log P: 1.9715157
• 摩尔折射率: 109.3634 cm^3
• 极化性: 39.182175 Å^3
• 极化表面积: 117.85 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: 3
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 125.9 Å^2
• 可自由旋转的化学键: 5