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

• ChemBase编号: 762442
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2cc(ncc2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C18H20N4O2/c1-12-3-4-15(10-16(12)22-8-7-20-18(22)24)17(23)21-11-14-5-6-19-13(2)9-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: OFPWNHDCFAAIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61823
• LogD (pH = 7.4): 1.0108328
• Log P: 1.0195365
• 摩尔折射率: 91.7048 cm^3
• 极化性: 34.357506 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -5.19
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4