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

• ChemBase编号: 567784
• 分子式: C29H29N3O5S
• 平均质量: 531.62266
• 单一同位素质量: 531.18279204
• SMILES: c1(c(CN(C(=O)c2cocc2)CC2Oc3c(OC2)cccc3)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cocc1)CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C29H29N3O5S/c1-38-24-7-6-20-14-22(28(30-25(20)15-24)31-9-12-34-13-10-31)16-32(29(33)21-8-11-35-18-21)17-23-19-36-26-4-2-3-5-27(26)37-23/h2-8,11,14-15,18,23H,9-10,12-13,16-17,19H2,1H3
• InChIKey: BEPZPQYEFZTJCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6503067
• LogD (pH = 7.4): 4.7785344
• Log P: 4.78045
• 摩尔折射率: 147.2692 cm^3
• 极化性: 57.16693 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: 5.19
• LOG S: -5.76
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6