N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 327810
• 分子式: C28H27N3O5S
• 平均质量: 517.59608
• 单一同位素质量: 517.16714198
• SMILES: c1(c(CN(C(=O)c2occc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C28H27N3O5S/c1-37-22-6-5-20-14-21(27(29-23(20)15-22)30-8-11-33-12-9-30)17-31(28(32)25-3-2-10-34-25)16-19-4-7-24-26(13-19)36-18-35-24/h2-7,10,13-15H,8-9,11-12,16-18H2,1H3
• InChIKey: PXIBESJSHMJOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}furan-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.543415
• LogD (pH = 7.4): 4.671622
• Log P: 4.6735373
• 摩尔折射率: 142.8096 cm^3
• 极化性: 55.32278 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.15
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6