N-cyclopropyl-3-{4-[(dimethylcarbamoyl)methyl]phenyl}benzamide

• ChemBase编号: 427346
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)(NC1CC1)c1cc(c2ccc(CC(=O)N(C)C)cc2)ccc1
• Canonical SMILES: O=C(N(C)C)Cc1ccc(cc1)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H22N2O2/c1-22(2)19(23)12-14-6-8-15(9-7-14)16-4-3-5-17(13-16)20(24)21-18-10-11-18/h3-9,13,18H,10-12H2,1-2H3,(H,21,24)
• InChIKey: UVLHKIWEYIAGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{4-[(dimethylcarbamoyl)methyl]phenyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{4-[(dimethylcarbamoyl)methyl]phenyl}benzamide
• 别名: N-cyclopropyl-4'-[2-(dimethylamino)-2-oxoethyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.168167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4385097
• LogD (pH = 7.4): 2.43851
• Log P: 2.43851
• 摩尔折射率: 95.3037 cm^3
• 极化性: 37.49272 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5