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

• ChemBase编号: 534776
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(cc(o1)CN(C(=O)CCc1cnccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCc1cccnc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-22(19(23)10-9-15-6-5-11-20-13-15)14-17-12-18(21-24-17)16-7-3-2-4-8-16/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: FFGYPTOATWODQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4284832
• LogD (pH = 7.4): 2.519073
• Log P: 2.5203953
• 摩尔折射率: 92.1216 cm^3
• 极化性: 36.377983 Å^3
• 极化表面积: 59.23 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: 1.22
• LOG S: -1.29
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6