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

• ChemBase编号: 637404
• 分子式: C29H29N3O4S2
• 平均质量: 547.68826
• 单一同位素质量: 547.15994842
• SMILES: c1(c(CN(C(=O)c2sccc2)CC2Oc3c(OC2)cccc3)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccs1)CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C29H29N3O4S2/c1-37-23-9-8-20-15-21(28(30-24(20)16-23)31-10-12-34-13-11-31)17-32(29(33)27-7-4-14-38-27)18-22-19-35-25-5-2-3-6-26(25)36-22/h2-9,14-16,22H,10-13,17-19H2,1H3
• InChIKey: PAHJKIVZYKYLSK-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}thiophene-2-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}thiophene-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 极化性: 58.965393 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.4229436
• LogD (pH = 7.4): 5.5511703
• Log P: 5.553086
• 摩尔折射率: 151.6457 cm^3

Provided by Chembridge

• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 5.79
• LOG S: -6.78