4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[3-(oxolan-2-yl)propyl]benzamide

• ChemBase编号: 540947
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(CCCC2OCCC2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C18H23N3O4/c1-20(10-2-4-15-5-3-11-25-15)17(23)13-6-8-14(9-7-13)21-12-16(22)19-18(21)24/h6-9,15H,2-5,10-12H2,1H3,(H,19,22,24)
• InChIKey: SZUDPAQJCCFNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[3-(oxolan-2-yl)propyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[3-(oxolan-2-yl)propyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-[3-(tetrahydro-2-furanyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7252007
• LogD (pH = 7.4): 0.716122
• Log P: 0.7253179
• 摩尔折射率: 92.3569 cm^3
• 极化性: 35.11025 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.42
• LOG S: -2.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6