3-(2-chlorophenyl)-N-[(methylcarbamoyl)methyl]-3-phenylpropanamide

• ChemBase编号: 549913
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: C(c1c(Cl)cccc1)(CC(=O)NCC(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C18H19ClN2O2/c1-20-18(23)12-21-17(22)11-15(13-7-3-2-4-8-13)14-9-5-6-10-16(14)19/h2-10,15H,11-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: BVZLRRCYHNSKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-[(methylcarbamoyl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-[(methylcarbamoyl)methyl]-3-phenylpropanamide
• 别名: 3-(2-chlorophenyl)-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.431005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3918808
• LogD (pH = 7.4): 2.3918772
• Log P: 2.3918808
• 摩尔折射率: 90.9374 cm^3
• 极化性: 35.251644 Å^3
• 极化表面积: 58.2 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: 2.72
• LOG S: -3.94
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6