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

• ChemBase编号: 349997
• 分子式: C17H23N3OS2
• 平均质量: 349.51402
• 单一同位素质量: 349.12825437
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H23N3OS2/c1-11(2)16-19-12(10-22-16)9-20(3)17(21)15-7-6-14(23-15)13-5-4-8-18-13/h6-7,10-11,13,18H,4-5,8-9H2,1-3H3
• InChIKey: QNFIVMWYBAFUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.007922322
• LogD (pH = 7.4): 1.1511797
• Log P: 3.171797
• 摩尔折射率: 95.0039 cm^3
• 极化性: 36.505405 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5