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

• ChemBase编号: 731391
• 分子式: C30H31N3O5
• 平均质量: 513.58424
• 单一同位素质量: 513.22637111
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(c(OCc2ncccc2)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OCc1ccccn1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C30H31N3O5/c1-32-19-25(29(34)24-10-3-4-11-26(24)32)30(35)33(18-23-9-7-15-37-23)17-21-12-13-27(28(16-21)36-2)38-20-22-8-5-6-14-31-22/h3-6,8,10-14,16,19,23H,7,9,15,17-18,20H2,1-2H3
• InChIKey: CXKKOIDTHCBXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• 别名: N-[3-methoxy-4-(2-pyridinylmethoxy)benzyl]-1-methyl-4-oxo-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4216294
• LogD (pH = 7.4): 3.4294071
• Log P: 3.4295073
• 摩尔折射率: 144.6706 cm^3
• 极化性: 55.2958 Å^3
• 极化表面积: 81.2 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: 1.82
• LOG S: -5.73
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8