2-(dimethylamino)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-2-(3-fluorophenyl)acetamide

• ChemBase编号: 532781
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(C(C(=O)NCC(=O)Nc2c(cc(cc2)C)F)N(C)C)cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H21F2N3O2/c1-12-7-8-16(15(21)9-12)23-17(25)11-22-19(26)18(24(2)3)13-5-4-6-14(20)10-13/h4-10,18H,11H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: SGTYHCFEROHFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.208644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5965198
• LogD (pH = 7.4): 2.6678102
• Log P: 2.7324262
• 摩尔折射率: 96.9854 cm^3
• 极化性: 36.0311 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6