4-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 381431
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(c2n(ccn2)C)CCC)ccc1C
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-4-5-15(17-20-8-10-23(17)3)22-18(25)14-7-6-13(2)16(12-14)24-11-9-21-19(24)26/h6-8,10,12,15H,4-5,9,11H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: IZVAVRIGFWXKSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.826812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3101902
• LogD (pH = 7.4): 1.8049955
• Log P: 1.8200665
• 摩尔折射率: 100.0676 cm^3
• 极化性: 37.600643 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.55
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6