N-[3-(4-methoxyphenyl)propyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 601205
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3/c1-23-19-8-4-3-7-17(19)18(14-20(23)24)21(25)22-13-5-6-15-9-11-16(26-2)12-10-15/h3-4,7-12,14H,5-6,13H2,1-2H3,(H,22,25)
• InChIKey: MRLSMCPEJZBHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.275897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6690605
• LogD (pH = 7.4): 2.6690607
• Log P: 2.6690607
• 摩尔折射率: 101.545 cm^3
• 极化性: 38.66953 Å^3
• 极化表面积: 58.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.23
• 极化表面积: 60.33 Å^2