4-methyl-N-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 770925
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nonc1C)C(=O)NCC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CNC(=O)c1nonc1C
• InChI: InChI=1S/C19H24N4O4/c1-13-5-7-16(8-6-13)26-12-15-4-3-9-23(11-15)17(24)10-20-19(25)18-14(2)21-27-22-18/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)
• InChIKey: BJIHVHJNJHIKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-(2-{3-[(4-methylphenoxy)methyl]piperidin-1-yl}-2-oxoethyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93981063
• LogD (pH = 7.4): 0.9397903
• Log P: 0.9398109
• 摩尔折射率: 100.068 cm^3
• 极化性: 37.374954 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.13
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6