N-methyl-4-phenoxy-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide

• ChemBase编号: 573152
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(cc(o1)CN(C(=O)CCCOc1ccccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CCCOc1ccccc1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H21N3O3/c1-23(20(24)8-5-13-25-17-6-3-2-4-7-17)15-18-14-19(22-26-18)16-9-11-21-12-10-16/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3
• InChIKey: MTTVFVFTMVECBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-phenoxy-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• IUPAC传统名: N-methyl-4-phenoxy-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• 别名: N-methyl-4-phenoxy-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2792706
• LogD (pH = 7.4): 2.2840035
• Log P: 2.2840643
• 摩尔折射率: 98.2152 cm^3
• 极化性: 38.89295 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8