2-[cyclohexyl(methyl)amino]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 693652
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: CN(C(=O)c1cccnc1N(C1CCCCC1)C)Cc1onc(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-20-16(25-21-13)12-22(2)18(24)15-10-7-11-19-17(15)23(3)14-8-5-4-6-9-14/h7,10-11,14H,4-6,8-9,12H2,1-3H3
• InChIKey: AWSYYJYDBXIBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclohexyl(methyl)amino]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-[cyclohexyl(methyl)amino]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 2-[cyclohexyl(methyl)amino]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.593558
• LogD (pH = 7.4): 2.7360487
• Log P: 2.7382233
• 摩尔折射率: 97.7093 cm^3
• 极化性: 35.745293 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.99
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5