N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 343089
• 分子式: C29H30N2O6
• 平均质量: 502.5583
• 单一同位素质量: 502.21038669
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C29H30N2O6/c1-30-18-24(28(32)23-9-3-4-10-25(23)30)29(33)31(17-21-7-5-13-35-21)16-20-11-12-26(34-2)27(15-20)37-19-22-8-6-14-36-22/h3-4,6,8-12,14-15,18,21H,5,7,13,16-17,19H2,1-2H3
• InChIKey: AXEXHDDMBRAJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-1-methyl-4-oxo-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.62595
• LogD (pH = 7.4): 3.6259544
• Log P: 3.6259544
• 摩尔折射率: 139.7406 cm^3
• 极化性: 53.071026 Å^3
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.98
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8