3-({4-[(dipropylamino)methyl]phenyl}formamido)-5-methylhexanoic acid

• ChemBase编号: 522352
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C(=O)(NC(CC(=O)O)CC(C)C)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NC(CC(=O)O)CC(C)C)CCC
• InChI: InChI=1S/C21H34N2O3/c1-5-11-23(12-6-2)15-17-7-9-18(10-8-17)21(26)22-19(13-16(3)4)14-20(24)25/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)(H,24,25)
• InChIKey: ANEZRECORIGEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(dipropylamino)methyl]phenyl}formamido)-5-methylhexanoic acid
• IUPAC传统名: 3-({4-[(dipropylamino)methyl]phenyl}formamido)-5-methylhexanoic acid
• 别名: 3-({4-[(dipropylamino)methyl]benzoyl}amino)-5-methylhexanoic acid

理论计算性质

JChem

• Acid pKa: 3.964222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3925107
• LogD (pH = 7.4): 1.4009333
• Log P: 1.4018139
• 摩尔折射率: 105.9974 cm^3
• 极化性: 40.97272 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 12