3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]propanamide

• ChemBase编号: 623673
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C14H21N5O3/c1-18-9-7-15-11(18)4-3-8-19(2)12(20)6-5-10-13(21)17-14(22)16-10/h7,9-10H,3-6,8H2,1-2H3,(H2,16,17,21,22)
• InChIKey: DZJNPFZJMHCIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.63747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8992711
• LogD (pH = 7.4): -1.2067093
• Log P: -1.1656779
• 摩尔折射率: 79.1915 cm^3
• 极化性: 30.313412 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.1
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7