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

• ChemBase编号: 467414
• 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)CCn1c(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-18-20-10-12-23(18)11-9-19(24)22(2)14-16-13-17(21-25-16)15-7-5-4-6-8-15/h4-8,10,12-13H,3,9,11,14H2,1-2H3
• InChIKey: KFTVPOSRELEWOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.305598
• LogD (pH = 7.4): 2.1026132
• Log P: 2.2995534
• 摩尔折射率: 96.073 cm^3
• 极化性: 37.688114 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: 0.99
• LOG S: -2.51
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7