N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 379370
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1nc2c(o1)cccc2C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19N5O3/c1-13-7-6-10-16-19(13)22-18(28-16)11-21-17(26)12-24-14(2)23-25(20(24)27)15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,21,26)
• InChIKey: DSOAIBZRLQSWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.526264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0978487
• LogD (pH = 7.4): 2.0978465
• Log P: 2.0978494
• 摩尔折射率: 101.186 cm^3
• 极化性: 39.767593 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 5