2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 451193
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCN1c2c(CCC1)cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H26N4O3/c1-21-16(18(25)22(2)19(21)26)13-17(24)20-10-6-12-23-11-5-8-14-7-3-4-9-15(14)23/h3-4,7,9,16H,5-6,8,10-13H2,1-2H3,(H,20,24)
• InChIKey: JKGBKSONPGXOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.205507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50369006
• LogD (pH = 7.4): 0.78980064
• Log P: 0.79499906
• 摩尔折射率: 99.3813 cm^3
• 极化性: 37.5282 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.31
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6