N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 487076
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCn1c(C)cccc1=O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-15-7-6-10-20(25)23(15)12-11-19(24)22(2)14-17-13-18(21-26-17)16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: PIKXJULTHTUHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methyl-6-oxopyridin-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: N-methyl-3-(6-methyl-2-oxo-1(2H)-pyridinyl)-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): 1.8401111
• LogD (pH = 7.4): 1.8401116
• Log P: 1.8401116
• 摩尔折射率: 101.857 cm^3
• 极化性: 38.72043 Å^3
• 极化表面积: 66.65 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: 0.98
• LOG S: -2.6
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6