N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(3-methylpyridin-4-yl)methyl]propanamide

• ChemBase编号: 649746
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-4-6-17(11-15)12-20-24-23-19(27-20)7-8-21(26)25(3)14-18-9-10-22-13-16(18)2/h4-6,9-11,13H,7-8,12,14H2,1-3H3
• InChIKey: IVJZJTWTIBEYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(3-methylpyridin-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(3-methylpyridin-4-yl)methyl]propanamide
• 别名: N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7584707
• LogD (pH = 7.4): 2.028714
• Log P: 2.0340705
• 摩尔折射率: 105.6339 cm^3
• 极化性: 39.426937 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.42
• LOG S: -4.37
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7