N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 719062
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)sc(nc1)CN1CCCC1
• Canonical SMILES: OCCN(C(=O)c1cnc(s1)CN1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H23N3O2S2/c1-13-4-5-14(23-13)11-20(8-9-21)17(22)15-10-18-16(24-15)12-19-6-2-3-7-19/h4-5,10,21H,2-3,6-9,11-12H2,1H3
• InChIKey: HSAJNKIAALTKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0245948
• LogD (pH = 7.4): 2.0230513
• Log P: 2.0759444
• 摩尔折射率: 98.1841 cm^3
• 极化性: 37.16188 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7