N-[1-(3,3-dimethylbutyl)azepan-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 833458
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CN(CCC(C)(C)C)CCCC1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NC1CCCCN(C1)CCC(C)(C)C)C
• InChI: InChI=1S/C18H31N3OS/c1-13-16(23-14(2)19-13)17(22)20-15-8-6-7-10-21(12-15)11-9-18(3,4)5/h15H,6-12H2,1-5H3,(H,20,22)
• InChIKey: GTNPDDRMUPUKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,3-dimethylbutyl)azepan-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(3,3-dimethylbutyl)azepan-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(3,3-dimethylbutyl)azepan-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.53
• LOG S: -4.68
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.2927779
• LogD (pH = 7.4): 1.2761515
• Log P: 2.9329722
• 摩尔折射率: 96.7864 cm^3
• 极化性: 37.368027 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.048071
• 质子受体: 3
• 质子供体: 1