3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

• ChemBase编号: 830346
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H18N4O4/c1-13-3-2-4-17(23)21(13)6-5-16(22)20(7-14-9-24-11-18-14)8-15-10-25-12-19-15/h2-4,9-12H,5-8H2,1H3
• InChIKey: RRKWPLLLNCQTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.706313
• LogD (pH = 7.4): -0.706311
• Log P: -0.706311
• 摩尔折射率: 90.7603 cm^3
• 极化性: 33.4342 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.19
• 极化表面积: 94.37 Å^2
• 可自由旋转的化学键: 7