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

• ChemBase编号: 346736
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCSCCC)c2)N1CCOCC1
• Canonical SMILES: CCCSCCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H26N4O2S/c1-3-11-25-12-6-19-17(23)14-4-5-16-15(13-14)20-18(21(16)2)22-7-9-24-10-8-22/h4-5,13H,3,6-12H2,1-2H3,(H,19,23)
• InChIKey: KPHDTGZJAMZIGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.663082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5419934
• LogD (pH = 7.4): 2.6967928
• Log P: 2.6992114
• 摩尔折射率: 103.2644 cm^3
• 极化性: 39.96962 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7