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

• ChemBase编号: 379234
• 分子式: C25H31N3O5S
• 平均质量: 485.59574
• 单一同位素质量: 485.19844211
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)Cc1ccsc1)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C25H31N3O5S/c1-30-8-5-28(24(29)12-18-4-11-34-17-18)16-20-13-19-14-22(31-2)23(32-3)15-21(19)26-25(20)27-6-9-33-10-7-27/h4,11,13-15,17H,5-10,12,16H2,1-3H3
• InChIKey: JWXDSPSNLNGOBA-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4114656
• LogD (pH = 7.4): 3.0176485
• Log P: 3.0356562
• 摩尔折射率: 132.4074 cm^3
• 极化性: 51.637486 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.9
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7