N-(butan-2-yl)-2-(pyrrolidin-1-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 552443
• 分子式: C18H25N3OS2
• 平均质量: 363.5406
• 单一同位素质量: 363.14390444
• SMILES: c1(C(=O)N(Cc2cscc2)C(CC)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CCC(N(C(=O)c1cnc(s1)CN1CCCC1)Cc1cscc1)C
• InChI: InChI=1S/C18H25N3OS2/c1-3-14(2)21(11-15-6-9-23-13-15)18(22)16-10-19-17(24-16)12-20-7-4-5-8-20/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3
• InChIKey: HASAJRSJXWRJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(pyrrolidin-1-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(sec-butyl)-2-(pyrrolidin-1-ylmethyl)-N-(3-thienylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2324297
• LogD (pH = 7.4): 3.2307746
• Log P: 3.2836516
• 摩尔折射率: 100.7428 cm^3
• 极化性: 38.423737 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7