N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 680427
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)CC1CCCO1
• InChI: InChI=1S/C27H33N3O5/c1-29(2)26-18(15-21-23(33-4)12-13-24(34-5)25(21)28-26)16-30(17-19-9-8-14-35-19)27(31)20-10-6-7-11-22(20)32-3/h6-7,10-13,15,19H,8-9,14,16-17H2,1-5H3
• InChIKey: LVFCWGNVTYANHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-2-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.77375
• LogD (pH = 7.4): 3.8010824
• Log P: 3.8014426
• 摩尔折射率: 135.8501 cm^3
• 极化性: 52.75309 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.32
• LOG S: -5.08
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5