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

• ChemBase编号: 577871
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• 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/C26H32N4O5/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/h6,8,10-11,15-16H,5,7,9,12-14,17H2,1-4H3
• InChIKey: AZEXIGYZDPTCFV-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]furan-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1055803
• LogD (pH = 7.4): 2.1329129
• Log P: 2.1332731
• 摩尔折射率: 133.5741 cm^3
• 极化性: 51.31715 Å^3
• 极化表面积: 88.35 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: 3.74
• LOG S: -3.14
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 7