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

• ChemBase编号: 627344
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCN1c2c(CCC1)cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H24N4O3/c1-20-15(17(24)21(2)18(20)25)12-16(23)19-9-11-22-10-5-7-13-6-3-4-8-14(13)22/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,19,23)
• InChIKey: QSXXAXDDLGKGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.201097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6881535
• LogD (pH = 7.4): 0.73441637
• Log P: 0.73503935
• 摩尔折射率: 94.5159 cm^3
• 极化性: 35.69341 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.93
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5