N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 557509
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCn1ncnc1)C
• Canonical SMILES: O=C(CCn1cncn1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C15H18N6O2/c1-19-12-4-3-11(7-13(12)20(2)15(19)23)8-17-14(22)5-6-21-10-16-9-18-21/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,22)
• InChIKey: HVKDKVHAVVNVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.896485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16729179
• LogD (pH = 7.4): -0.1670519
• Log P: -0.16704883
• 摩尔折射率: 96.4196 cm^3
• 极化性: 31.586308 Å^3
• 极化表面积: 83.36 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: 0.22
• LOG S: -3.3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 5