1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 427485
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(nns1)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1snnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-11-15(26-21-20-11)10-18-16(24)12-3-4-14-13(9-12)19-17(22(14)2)23-5-7-25-8-6-23/h3-4,9H,5-8,10H2,1-2H3,(H,18,24)
• InChIKey: CMFIIMGINQAARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.356499
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5521249
• LogD (pH = 7.4): 1.7059108
• Log P: 1.7083101
• 摩尔折射率: 100.1029 cm^3
• 极化性: 37.86388 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.12
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4