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

• ChemBase编号: 735681
• 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)c1cc(OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)CC1CCCO1
• InChI: InChI=1S/C27H33N3O5/c1-29(2)26-19(15-22-23(33-4)11-12-24(34-5)25(22)28-26)16-30(17-21-10-7-13-35-21)27(31)18-8-6-9-20(14-18)32-3/h6,8-9,11-12,14-15,21H,7,10,13,16-17H2,1-5H3
• InChIKey: UFNDONZPFUISDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-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: 52.751 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