5-(4-methoxyphenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 627917
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nc(cs1)CNC(=O)c1oc(cc1)c1ccc(cc1)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H21N3O3S/c1-25-16-6-4-14(5-7-16)17-8-9-18(26-17)19(24)21-12-15-13-27-20(22-15)23-10-2-3-11-23/h4-9,13H,2-3,10-12H2,1H3,(H,21,24)
• InChIKey: MWFBKTRRTDWIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.368209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1798148
• LogD (pH = 7.4): 3.1801884
• Log P: 3.1801932
• 摩尔折射率: 104.6426 cm^3
• 极化性: 40.483433 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.09
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6