N-(butan-2-yl)-5-chloro-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 702825
• 分子式: C15H17ClN2OS
• 平均质量: 308.82628
• 单一同位素质量: 308.07501185
• SMILES: C(=O)(c1sc(cc1)Cl)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(s1)Cl)Cc1ccncc1)C
• InChI: InChI=1S/C15H17ClN2OS/c1-3-11(2)18(10-12-6-8-17-9-7-12)15(19)13-4-5-14(16)20-13/h4-9,11H,3,10H2,1-2H3
• InChIKey: JRGSDGUTLKESKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-chloro-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-(pyridin-4-ylmethyl)-N-(sec-butyl)thiophene-2-carboxamide
• 别名: N-(sec-butyl)-5-chloro-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6472688
• LogD (pH = 7.4): 3.7552469
• Log P: 3.7568662
• 摩尔折射率: 81.9315 cm^3
• 极化性: 31.674986 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.2
• LOG S: -2.88
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5