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

• ChemBase编号: 725753
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1nc(no1)C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C14H21N5O2/c1-9(2)13-15-6-7-19(13)10(3)14(20)18(5)8-12-16-11(4)17-21-12/h6-7,9-10H,8H2,1-5H3
• InChIKey: GMVYFFAELKYQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• Log P: 0.27
• LOG S: -2.87
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 78.9258 cm^3
• 极化性: 29.524385 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37369832
• LogD (pH = 7.4): 1.2633812
• Log P: 1.3990947