5-acetyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thiophene-3-carboxamide

• ChemBase编号: 564409
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-12-16(13-24-18)19(23)20-9-5-11-21-10-4-7-15-6-2-3-8-17(15)21/h2-3,6,8,12-13H,4-5,7,9-11H2,1H3,(H,20,23)
• InChIKey: LWUZWRJDISIXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.152054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.680971
• LogD (pH = 7.4): 2.9670744
• Log P: 2.9722726
• 摩尔折射率: 98.6194 cm^3
• 极化性: 36.557705 Å^3
• 极化表面积: 49.41 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: 3.07
• LOG S: -4.32
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6