N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 780062
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: CC(N(C(=O)c1cccc(c1C)NCc1ccccn1)C)c1ccon1
• InChI: InChI=1S/C20H22N4O2/c1-14-17(20(25)24(3)15(2)19-10-12-26-23-19)8-6-9-18(14)22-13-16-7-4-5-11-21-16/h4-12,15,22H,13H2,1-3H3
• InChIKey: FURRDRHCUBSKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,2-dimethyl-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 18.737696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5691748
• LogD (pH = 7.4): 2.5847623
• Log P: 2.584965
• 摩尔折射率: 102.1246 cm^3
• 极化性: 37.699356 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6