4-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 688994
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2c(c(c(cn2)C)OC)C)cc1
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H20N4O4/c1-11-8-20-15(12(2)17(11)27-3)9-21-18(25)13-4-6-14(7-5-13)23-10-16(24)22-19(23)26/h4-8H,9-10H2,1-3H3,(H,21,25)(H,22,24,26)
• InChIKey: DRSPJQGRTWHOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.065886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.008220061
• LogD (pH = 7.4): 0.8962681
• Log P: 0.9631745
• 摩尔折射率: 98.1746 cm^3
• 极化性: 37.000557 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.77
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5