N,2-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 520139
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(noc1CN(C(=O)c1c(c(NCc2ncccc2)ccc1)C)C)C(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1C)NCc1ccccn1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)20-24-19(28-25-20)13-26(4)21(27)17-9-7-10-18(15(17)3)23-12-16-8-5-6-11-22-16/h5-11,14,23H,12-13H2,1-4H3
• InChIKey: IXAHYUWITBYNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• 极化性: 40.43708 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.738321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3240628
• LogD (pH = 7.4): 3.3397412
• Log P: 3.339945
• 摩尔折射率: 110.4798 cm^3

Provided by Chembridge

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.24