4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 540092
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2CCCC2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCCN1CCCC1
• InChI: InChI=1S/C17H24N4O2/c1-13-4-5-14(12-15(13)21-11-7-19-17(21)23)16(22)18-6-10-20-8-2-3-9-20/h4-5,12H,2-3,6-11H2,1H3,(H,18,22)(H,19,23)
• InChIKey: OBUUEVCTMQAVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[2-(1-pyrrolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.813417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9521286
• LogD (pH = 7.4): -0.18346362
• Log P: 0.8058076
• 摩尔折射率: 90.2177 cm^3
• 极化性: 33.907158 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.82
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5