N-[(5-chlorothiophen-2-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 671018
• 分子式: C13H13ClN2OS
• 平均质量: 280.77312
• 单一同位素质量: 280.04371173
• SMILES: s1c(ccc1CNC(=O)CCc1ccncc1)Cl
• Canonical SMILES: O=C(NCc1ccc(s1)Cl)CCc1ccncc1
• InChI: InChI=1S/C13H13ClN2OS/c14-12-3-2-11(18-12)9-16-13(17)4-1-10-5-7-15-8-6-10/h2-3,5-8H,1,4,9H2,(H,16,17)
• InChIKey: ZEAIEJNSRQUMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.153895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5454533
• LogD (pH = 7.4): 2.6602778
• Log P: 2.662019
• 摩尔折射率: 71.9958 cm^3
• 极化性: 28.196995 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.39
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5