N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 465043
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1ccncc1)CC)C
• Canonical SMILES: CCN(C(=O)CCc1scnc1C)Cc1ccncc1
• InChI: InChI=1S/C15H19N3OS/c1-3-18(10-13-6-8-16-9-7-13)15(19)5-4-14-12(2)17-11-20-14/h6-9,11H,3-5,10H2,1-2H3
• InChIKey: VOAWIPKLGKTBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.372246
• LogD (pH = 7.4): 1.4805595
• Log P: 1.4821833
• 摩尔折射率: 80.5245 cm^3
• 极化性: 30.814083 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.84
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6