N-(cyclohex-1-en-1-ylmethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 764874
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1=CCCCC1
• InChI: InChI=1S/C16H22N2O2/c1-13-6-5-9-16(20)18(13)11-10-15(19)17-12-14-7-3-2-4-8-14/h5-7,9H,2-4,8,10-12H2,1H3,(H,17,19)
• InChIKey: LYRRLRZYJASDLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.830493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3609977
• LogD (pH = 7.4): 1.3609977
• Log P: 1.3609977
• 摩尔折射率: 82.782 cm^3
• 极化性: 30.432571 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.83
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5