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

• ChemBase编号: 770305
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(cc(o1)CN(C(=O)CCOC)C)c1ccncc1
• Canonical SMILES: COCCC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C14H17N3O3/c1-17(14(18)5-8-19-2)10-12-9-13(16-20-12)11-3-6-15-7-4-11/h3-4,6-7,9H,5,8,10H2,1-2H3
• InChIKey: YZIBJBNZAHGXTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29958427
• LogD (pH = 7.4): 0.30431715
• Log P: 0.3043779
• 摩尔折射率: 73.9515 cm^3
• 极化性: 29.317457 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -1.77
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6