N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 513648
• 分子式: C16H20FN5O2S
• 平均质量: 365.4257032
• 单一同位素质量: 365.13217413
• SMILES: s1c(nnc1CCCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)N
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H20FN5O2S/c1-10-4-5-11(17)12(9-10)20-14(24)7-6-13(23)19-8-2-3-15-21-22-16(18)25-15/h4-5,9H,2-3,6-8H2,1H3,(H2,18,22)(H,19,23)(H,20,24)
• InChIKey: UQJVITILRLQUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.95482
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0623552
• LogD (pH = 7.4): 1.0623478
• Log P: 1.0623593
• 摩尔折射率: 96.6897 cm^3
• 极化性: 34.833366 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 8