N-methyl-2-propyl-N-[1-(pyridin-3-yl)pentyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 684722
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)nc(sc1)CCC
• Canonical SMILES: CCCCC(N(C(=O)c1csc(n1)CCC)C)c1cccnc1
• InChI: InChI=1S/C18H25N3OS/c1-4-6-10-16(14-9-7-11-19-12-14)21(3)18(22)15-13-23-17(20-15)8-5-2/h7,9,11-13,16H,4-6,8,10H2,1-3H3
• InChIKey: DWOWYDQLFSGWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-propyl-N-[1-(pyridin-3-yl)pentyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-[1-(pyridin-3-yl)pentyl]-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-propyl-N-(1-pyridin-3-ylpentyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8504875
• LogD (pH = 7.4): 3.918133
• Log P: 3.919086
• 摩尔折射率: 94.0353 cm^3
• 极化性: 36.13349 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.55
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 8