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

• ChemBase编号: 657950
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCc1ncccc1)C)C)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C15H20N4O3/c1-17(9-7-11-6-4-5-8-16-11)13(20)10-12-14(21)19(3)15(22)18(12)2/h4-6,8,12H,7,9-10H2,1-3H3
• InChIKey: VQQWIROXIUDLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.19038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.65419453
• LogD (pH = 7.4): -0.6108057
• Log P: -0.61022115
• 摩尔折射率: 79.6173 cm^3
• 极化性: 30.795452 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.59
• LOG S: -0.07
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5