N-[4-methyl-2-(2-{[methyl(propan-2-yl)amino]methyl}propanamido)phenyl]pentanamide

• ChemBase编号: 823306
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)C(CN(C(C)C)C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)C(CN(C(C)C)C)C)C
• InChI: InChI=1S/C20H33N3O2/c1-7-8-9-19(24)21-17-11-10-15(4)12-18(17)22-20(25)16(5)13-23(6)14(2)3/h10-12,14,16H,7-9,13H2,1-6H3,(H,21,24)(H,22,25)
• InChIKey: OFIDGXWOHNDHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-2-(2-{[methyl(propan-2-yl)amino]methyl}propanamido)phenyl]pentanamide
• IUPAC传统名: N-[2-(2-{[isopropyl(methyl)amino]methyl}propanamido)-4-methylphenyl]pentanamide
• 别名: N-[2-({3-[isopropyl(methyl)amino]-2-methylpropanoyl}amino)-4-methylphenyl]pentanamide

理论计算性质

JChem

• Acid pKa: 12.636938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5393586
• LogD (pH = 7.4): 1.4715673
• Log P: 3.9966416
• 摩尔折射率: 106.5244 cm^3
• 极化性: 39.95422 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.75
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9