N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 318188
• 分子式: C15H21ClN4OS
• 平均质量: 340.87144
• 单一同位素质量: 340.11245999
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1sc(c(n1)C)Cl)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H21ClN4OS/c1-9(2)14-17-7-8-20(14)11(4)15(21)18-6-5-12-19-10(3)13(16)22-12/h7-9,11H,5-6H2,1-4H3,(H,18,21)
• InChIKey: ZUNGOONMCWASTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.222937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.552648
• LogD (pH = 7.4): 2.3707497
• Log P: 2.5033755
• 摩尔折射率: 87.2526 cm^3
• 极化性: 34.128025 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 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: -3.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6