N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 722061
• 分子式: C30H31N3O6S
• 平均质量: 561.64864
• 单一同位素质量: 561.19335673
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1sccc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccs1)CC1COc3c(O1)cccc3)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C30H31N3O6S/c1-35-23-9-10-26(36-2)28-22(23)16-20(29(31-28)32-11-13-37-14-12-32)17-33(30(34)27-8-5-15-40-27)18-21-19-38-24-6-3-4-7-25(24)39-21/h3-10,15-16,21H,11-14,17-19H2,1-2H3
• InChIKey: ZYQOYZZSNKKCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-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-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.587992
• LogD (pH = 7.4): 4.609248
• Log P: 4.609526
• 摩尔折射率: 151.8132 cm^3
• 极化性: 59.13866 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.81
• LOG S: -5.76
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6