2-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 624345
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(cc(o1)CNC(=O)c1c(c(NCc2cnccc2)ccc1)C)C(C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)20-10-17(27-25-20)13-24-21(26)18-7-4-8-19(15(18)3)23-12-16-6-5-9-22-11-16/h4-11,14,23H,12-13H2,1-3H3,(H,24,26)
• InChIKey: WDZSQPMWZWSZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.092905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8501852
• LogD (pH = 7.4): 2.923436
• Log P: 2.9244742
• 摩尔折射率: 107.4488 cm^3
• 极化性: 39.459015 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.23
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7