N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 832309
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C1Oc2c(OC1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)C1COc2c(O1)cccc2)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C25H29N3O5/c1-27(2)24-18(13-17-9-10-19(31-4)14-20(17)26-24)15-28(11-12-30-3)25(29)23-16-32-21-7-5-6-8-22(21)33-23/h5-10,13-14,23H,11-12,15-16H2,1-4H3
• InChIKey: BPYFWONLPUUREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.635697
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6409743
• LogD (pH = 7.4): 3.1822171
• Log P: 3.1967099
• 摩尔折射率: 125.2436 cm^3
• 极化性: 49.28004 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.05
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5