N-ethyl-3-methyl-4-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]benzamide

• ChemBase编号: 858969
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(cnc1)CNC(=O)Nc1c(cc(C(=O)NCC)cc1)C)CC(C)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-5-21-18(25)15-6-7-17(14(4)8-15)23-19(26)22-10-16-9-20-12-24(16)11-13(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,25)(H2,22,23,26)
• InChIKey: LCNSALOHFAGLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-4-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]benzamide
• IUPAC传统名: N-ethyl-3-methyl-4-[({[3-(2-methylpropyl)imidazol-4-yl]methyl}carbamoyl)amino]benzamide
• 别名: N-ethyl-4-[({[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}carbonyl)amino]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.065705
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.564418
• LogD (pH = 7.4): 2.0071135
• Log P: 2.0396159
• 摩尔折射率: 104.3451 cm^3
• 极化性: 38.323257 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7