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

• ChemBase编号: 438914
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1CNC(=O)c1c(c(NCc2ncccc2)ccc1)C)C(C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)20-24-18(25-27-20)12-23-19(26)16-8-6-9-17(14(16)3)22-11-15-7-4-5-10-21-15/h4-10,13,22H,11-12H2,1-3H3,(H,23,26)
• InChIKey: DHHXIGWRYVUCFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0884466
• LogD (pH = 7.4): 3.1041539
• Log P: 3.1043582
• 摩尔折射率: 105.5831 cm^3
• 极化性: 38.599735 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.7
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7