N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide

• ChemBase编号: 535913
• 分子式: C27H32N4O4S
• 平均质量: 508.63238
• 单一同位素质量: 508.21442652
• SMILES: c1(c(CN(C(=O)c2occc2)CCCN2C(=O)CCC2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C27H32N4O4S/c1-36-22-8-7-20-17-21(26(28-23(20)18-22)30-12-15-34-16-13-30)19-31(27(33)24-5-3-14-35-24)11-4-10-29-9-2-6-25(29)32/h3,5,7-8,14,17-18H,2,4,6,9-13,15-16,19H2,1H3
• InChIKey: LXRDVLDXYRVJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
• IUPAC传统名: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
• 别名: N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.728188
• LogD (pH = 7.4): 2.8564165
• Log P: 2.8583324
• 摩尔折射率: 142.4811 cm^3
• 极化性: 54.7991 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.16
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 8