N-(2-cyano-3-methylphenyl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 402914
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(Nc1c(C#N)c(ccc1)C)c1ccc(CN(C(c2nocc2)C)C)cc1
• Canonical SMILES: N#Cc1c(cccc1C)NC(=O)c1ccc(cc1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C22H22N4O2/c1-15-5-4-6-21(19(15)13-23)24-22(27)18-9-7-17(8-10-18)14-26(3)16(2)20-11-12-28-25-20/h4-12,16H,14H2,1-3H3,(H,24,27)
• InChIKey: AXBHTFAOQUAYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyano-3-methylphenyl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(2-cyano-3-methylphenyl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• 别名: N-(2-cyano-3-methylphenyl)-4-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.798324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8311253
• LogD (pH = 7.4): 4.0250673
• Log P: 4.1152997
• 摩尔折射率: 110.9233 cm^3
• 极化性: 40.993492 Å^3
• 极化表面积: 82.16 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.34
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 6