N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide

• ChemBase编号: 577814
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C1OCCC1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCO1)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C26H36N4O5/c1-28(2)25-18(16-19-20(33-3)10-11-21(34-4)24(19)27-25)17-30(26(32)22-8-6-15-35-22)14-7-13-29-12-5-9-23(29)31/h10-11,16,22H,5-9,12-15,17H2,1-4H3
• InChIKey: VRPHPFUOWJMBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.907658
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.634787
• LogD (pH = 7.4): 1.6621239
• Log P: 1.6624842
• 摩尔折射率: 134.2524 cm^3
• 极化性: 52.395527 Å^3
• 极化表面积: 84.44 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: 3.58
• LOG S: -2.26
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 7