7-(3-methyl-2-oxoimidazolidin-1-yl)-4-(3-methylthiophen-2-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 565880
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: C1(=O)N(c2cc3c(C(c4c(ccs4)C)CC(=O)N3)cc2)CCN1C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1sccc1C)N1CCN(C1=O)C
• InChI: InChI=1S/C18H19N3O2S/c1-11-5-8-24-17(11)14-10-16(22)19-15-9-12(3-4-13(14)15)21-7-6-20(2)18(21)23/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: NPANHVCZHLGARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methyl-2-oxoimidazolidin-1-yl)-4-(3-methylthiophen-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(3-methyl-2-oxoimidazolidin-1-yl)-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(3-methyl-2-oxoimidazolidin-1-yl)-4-(3-methyl-2-thienyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.495885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4078028
• LogD (pH = 7.4): 2.4078023
• Log P: 2.4078028
• 摩尔折射率: 95.3176 cm^3
• 极化性: 35.308193 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2