3-[2-(dimethylamino)ethyl]-1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 639938
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Nc1cc2[nH]c(=O)cc(c2cc1)C
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc2c(c1)[nH]c(=O)cc2C)CC1CCCO1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-11-19(25)22-18-12-15(6-7-17(14)18)21-20(26)24(9-8-23(2)3)13-16-5-4-10-27-16/h6-7,11-12,16H,4-5,8-10,13H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: ZIWUDARPQGLRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(4-methyl-2-oxo-1H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.03979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.167775
• LogD (pH = 7.4): 0.58783585
• Log P: 1.6852875
• 摩尔折射率: 109.1681 cm^3
• 极化性: 40.234337 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6