3-methoxy-N-[4-methyl-2-(pyrimidin-5-yl)phenyl]benzamide

• ChemBase编号: 563384
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: C(=O)(Nc1c(c2cncnc2)cc(cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1ccc(cc1c1cncnc1)C
• InChI: InChI=1S/C19H17N3O2/c1-13-6-7-18(17(8-13)15-10-20-12-21-11-15)22-19(23)14-4-3-5-16(9-14)24-2/h3-12H,1-2H3,(H,22,23)
• InChIKey: QOEGWIRISHHHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[4-methyl-2-(pyrimidin-5-yl)phenyl]benzamide
• IUPAC传统名: 3-methoxy-N-[4-methyl-2-(pyrimidin-5-yl)phenyl]benzamide
• 别名: 3-methoxy-N-(4-methyl-2-pyrimidin-5-ylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.320268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1445763
• LogD (pH = 7.4): 3.144595
• Log P: 3.1445959
• 摩尔折射率: 94.8964 cm^3
• 极化性: 36.397495 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.13
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4