3-chloro-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 490270
• 分子式: C14H16ClNO2S2
• 平均质量: 329.86534
• 单一同位素质量: 329.03109844
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)c(ccs1)Cl
• Canonical SMILES: OCCCN(C(=O)c1sccc1Cl)Cc1ccc(s1)C
• InChI: InChI=1S/C14H16ClNO2S2/c1-10-3-4-11(20-10)9-16(6-2-7-17)14(18)13-12(15)5-8-19-13/h3-5,8,17H,2,6-7,9H2,1H3
• InChIKey: GQXLJTVBVZSGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
• 别名: 3-chloro-N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4412372
• LogD (pH = 7.4): 3.4412372
• Log P: 3.4412372
• 摩尔折射率: 84.341 cm^3
• 极化性: 31.811232 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.43
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6