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

• ChemBase编号: 864605
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCc3occc3)c(cc2)OC)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)C1CC1
• InChI: InChI=1S/C27H26N2O5/c1-28-16-22(26(30)21-7-3-4-8-23(21)28)27(31)29(19-10-11-19)15-18-9-12-24(32-2)25(14-18)34-17-20-6-5-13-33-20/h3-9,12-14,16,19H,10-11,15,17H2,1-2H3
• InChIKey: XOLRIFGUBFHAIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6729257
• LogD (pH = 7.4): 3.6729298
• Log P: 3.6729298
• 摩尔折射率: 128.6971 cm^3
• 极化性: 48.687393 Å^3
• 极化表面积: 72.22 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7