N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methyl-2-(2-methylpropanamido)benzamide

• ChemBase编号: 317512
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(NC(=O)C(C)C)ccc(c1)C)C(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)c1cc(C)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)18(24)22-17-6-5-14(3)9-16(17)19(25)21-11-15-10-20-12-23(15)7-8-26-4/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: QXVKCVZYCQHFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methyl-2-(2-methylpropanamido)benzamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-methyl-2-(2-methylpropanamido)benzamide
• 别名: 2-(isobutyrylamino)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.727481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9229227
• LogD (pH = 7.4): 2.363468
• Log P: 2.3949208
• 摩尔折射率: 102.5238 cm^3
• 极化性: 37.889942 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8