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

• ChemBase编号: 833785
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)Cc1cscc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1cscc1)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C25H31N3O4S/c1-27(2)25-18(13-20-21(30-3)7-8-22(31-4)24(20)26-25)14-28(15-19-6-5-10-32-19)23(29)12-17-9-11-33-16-17/h7-9,11,13,16,19H,5-6,10,12,14-15H2,1-4H3
• InChIKey: UQQVAMWSDNFUGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6920242
• LogD (pH = 7.4): 3.719361
• Log P: 3.7197213
• 摩尔折射率: 130.5441 cm^3
• 极化性: 50.94258 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.82
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6