N-{2-[3-(2-ethyl-1H-imidazol-1-yl)propanamido]-5-methoxyphenyl}-2-methylpropanamide

• ChemBase编号: 562572
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(ncc1)CC)CCC(=O)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1ccc(cc1NC(=O)C(C)C)OC
• InChI: InChI=1S/C19H26N4O3/c1-5-17-20-9-11-23(17)10-8-18(24)21-15-7-6-14(26-4)12-16(15)22-19(25)13(2)3/h6-7,9,11-13H,5,8,10H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: PFFQYSGGQWIWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-ethyl-1H-imidazol-1-yl)propanamido]-5-methoxyphenyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[3-(2-ethylimidazol-1-yl)propanamido]-5-methoxyphenyl}-2-methylpropanamide
• 别名: N-(2-{[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]amino}-5-methoxyphenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.487803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3809566
• LogD (pH = 7.4): 2.1779683
• Log P: 2.3749115
• 摩尔折射率: 102.566 cm^3
• 极化性: 38.156384 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: 1.62
• LOG S: -3.2
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8