N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 455166
• 分子式: C19H25N7O3
• 平均质量: 399.4469
• 单一同位素质量: 399.2018877
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nnn(c1)CCN1CCOCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H25N7O3/c1-23-16-4-3-14(11-17(16)24(2)19(23)28)12-20-18(27)15-13-26(22-21-15)6-5-25-7-9-29-10-8-25/h3-4,11,13H,5-10,12H2,1-2H3,(H,20,27)
• InChIKey: VRMGWDCZXIOZPF-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]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.687655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.676736
• LogD (pH = 7.4): 0.2264398
• Log P: 0.26717624
• 摩尔折射率: 118.7963 cm^3
• 极化性: 40.184345 Å^3
• 极化表面积: 95.83 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: 7
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.29
• 极化表面积: 99.21 Å^2
• 可自由旋转的化学键: 6