4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 483414
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c12c(c(N3CCCC3)ccc1C(c1scc(c1)C#CCO)CC(=O)N2)C
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)Nc2c1ccc(c2C)N1CCCC1
• InChI: InChI=1S/C21H22N2O2S/c1-14-18(23-8-2-3-9-23)7-6-16-17(12-20(25)22-21(14)16)19-11-15(13-26-19)5-4-10-24/h6-7,11,13,17,24H,2-3,8-10,12H2,1H3,(H,22,25)
• InChIKey: ZLJONYCTRAUTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-8-methyl-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-8-methyl-7-pyrrolidin-1-yl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.633021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5377188
• LogD (pH = 7.4): 3.5834644
• Log P: 3.5840802
• 摩尔折射率: 105.255 cm^3
• 极化性: 39.140167 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4