N-(carbamoylmethyl)-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 838482
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(c1c(C)cccc1)(CC(=O)NCC(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)CNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C18H20N2O2/c1-13-7-5-6-10-15(13)16(14-8-3-2-4-9-14)11-18(22)20-12-17(19)21/h2-10,16H,11-12H2,1H3,(H2,19,21)(H,20,22)
• InChIKey: ZZMILWOHBNOAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-(carbamoylmethyl)-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-(2-amino-2-oxoethyl)-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.293126
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0775814
• LogD (pH = 7.4): 2.077581
• Log P: 2.0775814
• 摩尔折射率: 86.2771 cm^3
• 极化性: 33.30996 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.59
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 6