N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 843490
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(nc(sc1C)C)C(NC(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(NC(c1nc(sc1C)C)C)CCc1cccnc1
• InChI: InChI=1S/C15H19N3OS/c1-10(15-11(2)20-12(3)18-15)17-14(19)7-6-13-5-4-8-16-9-13/h4-5,8-10H,6-7H2,1-3H3,(H,17,19)
• InChIKey: BMWYRHQFKQSQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.42868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9618218
• LogD (pH = 7.4): 2.055687
• Log P: 2.0570514
• 摩尔折射率: 79.8183 cm^3
• 极化性: 30.737392 Å^3
• 极化表面积: 54.88 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: 1.15
• LOG S: -3.95
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5