N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 626531
• 分子式: C21H19ClFN3O
• 平均质量: 383.8464632
• 单一同位素质量: 383.12006814
• SMILES: c1(C(=O)NCc2cc(c(cc2)F)Cl)c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H19ClFN3O/c1-14-17(21(27)26-12-15-8-9-19(23)18(22)11-15)6-4-7-20(14)25-13-16-5-2-3-10-24-16/h2-11,25H,12-13H2,1H3,(H,26,27)
• InChIKey: RADFQFIXRJPCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-(3-chloro-4-fluorobenzyl)-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.407692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0774302
• LogD (pH = 7.4): 4.093051
• Log P: 4.093254
• 摩尔折射率: 106.8354 cm^3
• 极化性: 39.589127 Å^3
• 极化表面积: 54.02 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: 3.64
• LOG S: -3.81
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6