2-{[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}-N-(3-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 485039
• 分子式: C15H19FN4OS
• 平均质量: 322.4009632
• 单一同位素质量: 322.12636047
• SMILES: n1c(scc1CCCNCC(=O)Nc1cc(c(cc1)C)F)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)CNCCCc1csc(n1)N
• InChI: InChI=1S/C15H19FN4OS/c1-10-4-5-11(7-13(10)16)19-14(21)8-18-6-2-3-12-9-22-15(17)20-12/h4-5,7,9,18H,2-3,6,8H2,1H3,(H2,17,20)(H,19,21)
• InChIKey: YZNCFFKANYOKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}-N-(3-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-{[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}-N-(3-fluoro-4-methylphenyl)acetamide
• 别名: 2-{[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}-N-(3-fluoro-4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.3410015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7146789
• LogD (pH = 7.4): 0.9779841
• Log P: 2.2212658
• 摩尔折射率: 87.2398 cm^3
• 极化性: 32.15347 Å^3
• 极化表面积: 80.04 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: 3
• Log P: 2.05
• LOG S: -3.31
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7