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

• ChemBase编号: 711739
• 分子式: C29H34N2O6
• 平均质量: 506.59006
• 单一同位素质量: 506.24168682
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C29H34N2O6/c1-29(17-35-18-29)19-37-26-13-20(10-11-25(26)34-3)14-31(15-21-7-6-12-36-21)28(33)23-16-30(2)24-9-5-4-8-22(24)27(23)32/h4-5,8-11,13,16,21H,6-7,12,14-15,17-19H2,1-3H3
• InChIKey: VPGDROODNHCVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]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): 3.0636957
• LogD (pH = 7.4): 3.0636997
• Log P: 3.0637
• 摩尔折射率: 140.9187 cm^3
• 极化性: 53.945946 Å^3
• 极化表面积: 77.54 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: 1.2
• LOG S: -4.42
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8