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

• ChemBase编号: 527559
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCCN1CCCC1
• InChI: InChI=1S/C17H22N4O3/c22-15-12-21(17(24)19-15)14-6-4-13(5-7-14)16(23)18-8-3-11-20-9-1-2-10-20/h4-7H,1-3,8-12H2,(H,18,23)(H,19,22,24)
• InChIKey: BMUSIKWMCRSQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.86482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3387797
• LogD (pH = 7.4): -1.9262335
• Log P: -0.76238227
• 摩尔折射率: 90.121 cm^3
• 极化性: 34.082504 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.31
• LOG S: -3.18
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6