N-methyl-3-{methyl[(4-pentylphenyl)carbamoyl]amino}propanamide

• ChemBase编号: 693233
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(Nc1ccc(cc1)CCCCC)N(CCC(=O)NC)C
• Canonical SMILES: CCCCCc1ccc(cc1)NC(=O)N(CCC(=O)NC)C
• InChI: InChI=1S/C17H27N3O2/c1-4-5-6-7-14-8-10-15(11-9-14)19-17(22)20(3)13-12-16(21)18-2/h8-11H,4-7,12-13H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: PAVZOORZDYUOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[(4-pentylphenyl)carbamoyl]amino}propanamide
• IUPAC传统名: N-methyl-3-{methyl[(4-pentylphenyl)carbamoyl]amino}propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-{[(4-pentylphenyl)amino]carbonyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.772482
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7481883
• LogD (pH = 7.4): 2.7481883
• Log P: 2.7481883
• 摩尔折射率: 90.3392 cm^3
• 极化性: 34.045963 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.66
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8