N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 425755
• 分子式: C26H31N5O3S2
• 平均质量: 525.68604
• 单一同位素质量: 525.18683188
• SMILES: c1(c(CN(C(=O)c2scnc2)CCCN2C(=O)CCC2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C26H31N5O3S2/c1-35-21-6-5-19-14-20(25(28-22(19)15-21)30-10-12-34-13-11-30)17-31(26(33)23-16-27-18-36-23)9-3-8-29-7-2-4-24(29)32/h5-6,14-16,18H,2-4,7-13,17H2,1H3
• InChIKey: CDUOZRNEWGYLRG-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]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.459168
• LogD (pH = 7.4): 2.587402
• Log P: 2.5893178
• 摩尔折射率: 145.0827 cm^3
• 极化性: 55.729305 Å^3
• 极化表面积: 78.87 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: 2.92
• LOG S: -3.64
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8