N-[(2-chlorophenyl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 718823
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCc1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O/c1-15-18(21(26)25-14-17-7-2-3-9-19(17)22)8-4-10-20(15)24-13-16-6-5-11-23-12-16/h2-12,24H,13-14H2,1H3,(H,25,26)
• InChIKey: MAIRTWDGXWEQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-(2-chlorobenzyl)-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

Provided by Chembridge

• Log P: 3.5
• LOG S: -3.55
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 107.1412 cm^3
• 极化性: 39.8958 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
• Acid pKa: 15.351318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7947922
• LogD (pH = 7.4): 3.868042
• Log P: 3.86908