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

• ChemBase编号: 721025
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1onc(c1)CC)C)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-6-13-9-14(22-18-13)10-19(5)16(21)12(4)20-8-7-17-15(20)11(2)3/h7-9,11-12H,6,10H2,1-5H3
• InChIKey: QZLDJFBISNZXRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0224319
• LogD (pH = 7.4): 1.8405111
• Log P: 1.9731214
• 摩尔折射率: 84.8962 cm^3
• 极化性: 32.199974 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6