N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide

• ChemBase编号: 858337
• 分子式: C24H33N3O6
• 平均质量: 459.53532
• 单一同位素质量: 459.23693579
• SMILES: c1(c(CN(C(=O)C2OCCC2)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)C1CCCO1)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C24H33N3O6/c1-29-10-6-27(24(28)20-5-4-9-33-20)16-18-13-17-14-21(30-2)22(31-3)15-19(17)25-23(18)26-7-11-32-12-8-26/h13-15,20H,4-12,16H2,1-3H3
• InChIKey: QDOJOPJCAYCANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2403227
• LogD (pH = 7.4): 1.8464992
• Log P: 1.8645067
• 摩尔折射率: 124.3194 cm^3
• 极化性: 48.890175 Å^3
• 极化表面积: 82.59 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: 7
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.14
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6