N-[2-(benzyloxy)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 476702
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NCCOCc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22-18-10-6-5-9-16(18)13-17(20(22)24)19(23)21-11-12-25-14-15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,21,23)
• InChIKey: LLDXGDZAPZVCQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.074627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1426826
• LogD (pH = 7.4): 2.1426826
• Log P: 2.1426826
• 摩尔折射率: 96.8444 cm^3
• 极化性: 36.845993 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.8
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6