N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase编号: 576590
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nnc(s1)CC)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C18H23N5OS/c1-4-13(18(24)19-11-17-22-21-16(6-3)25-17)23-14-10-8-7-9-12(14)20-15(23)5-2/h7-10,13H,4-6,11H2,1-3H3,(H,19,24)
• InChIKey: YKVTVOJOHLQJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-ethyl-1,3-benzodiazol-1-yl)butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.750428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1489096
• LogD (pH = 7.4): 2.674422
• Log P: 2.6890702
• 摩尔折射率: 99.0926 cm^3
• 极化性: 38.769497 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.42
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7