N-[3-(2-methoxyphenyl)propyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 558917
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H24N2O3/c1-15-7-5-11-19(23)21(15)14-12-18(22)20-13-6-9-16-8-3-4-10-17(16)24-2/h3-5,7-8,10-11H,6,9,12-14H2,1-2H3,(H,20,22)
• InChIKey: KTYVAWFLMNKONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)propyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[3-(2-methoxyphenyl)propyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[3-(2-methoxyphenyl)propyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.753031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8743719
• LogD (pH = 7.4): 1.8743719
• Log P: 1.8743719
• 摩尔折射率: 96.6958 cm^3
• 极化性: 36.147945 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.29
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 8