N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]butanamide

• ChemBase编号: 702202
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(cc(o1)CN(C(=O)CCCn1c(ncc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCCn1ccnc1C
• InChI: InChI=1S/C19H22N4O2/c1-15-20-10-12-23(15)11-6-9-19(24)22(2)14-17-13-18(21-25-17)16-7-4-3-5-8-16/h3-5,7-8,10,12-13H,6,9,11,14H2,1-2H3
• InChIKey: GSAWDVNKHVXKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]butanamide
• IUPAC传统名: N-methyl-4-(2-methylimidazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]butanamide
• 别名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-[(3-phenyl-5-isoxazolyl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8747687
• LogD (pH = 7.4): 1.6426119
• Log P: 1.8876787
• 摩尔折射率: 96.2011 cm^3
• 极化性: 37.688587 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.24
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7