N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 836925
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(noc1CN(C(=O)CCn1c(ncc1)C)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCn1ccnc1C
• InChI: InChI=1S/C16H18N6O2/c1-12-18-7-9-22(12)8-5-15(23)21(2)11-14-19-16(20-24-14)13-4-3-6-17-10-13/h3-4,6-7,9-10H,5,8,11H2,1-2H3
• InChIKey: LTRYZWLGWSJUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(2-methylimidazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61790246
• LogD (pH = 7.4): 0.2389653
• Log P: 0.48932025
• 摩尔折射率: 98.5597 cm^3
• 极化性: 33.439793 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 0.34
• LOG S: -3.18
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6