2-methyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 435165
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nc(sc1)C)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C16H19N3OS/c1-12-18-15(11-21-12)16(20)17-10-13-5-4-6-14(9-13)19-7-2-3-8-19/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,17,20)
• InChIKey: NWNFORBRVVBJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-(3-pyrrolidin-1-ylbenzyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.619537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3601787
• LogD (pH = 7.4): 2.4522743
• Log P: 2.4535844
• 摩尔折射率: 85.8924 cm^3
• 极化性: 31.925438 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4