N-{2-methyl-4-[(2S)-2-phenylbutanamido]phenyl}pentanamide

• ChemBase编号: 745373
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(Nc1cc(c(NC(=O)CCCC)cc1)C)[C@H](c1ccccc1)CC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)[C@H](c1ccccc1)CC
• InChI: InChI=1S/C22H28N2O2/c1-4-6-12-21(25)24-20-14-13-18(15-16(20)3)23-22(26)19(5-2)17-10-8-7-9-11-17/h7-11,13-15,19H,4-6,12H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
• InChIKey: IKSJVPHLYLVTAU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-4-[(2S)-2-phenylbutanamido]phenyl}pentanamide
• IUPAC传统名: N-{2-methyl-4-[(2S)-2-phenylbutanamido]phenyl}pentanamide
• 别名: N-(2-methyl-4-{[(2S)-2-phenylbutanoyl]amino}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.852452
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.373656
• LogD (pH = 7.4): 5.373656
• Log P: 5.373656
• 摩尔折射率: 108.5515 cm^3
• 极化性: 40.661987 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.18
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8