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

• ChemBase编号: 326805
• 分子式: C31H33N3O6S
• 平均质量: 575.67522
• 单一同位素质量: 575.20900679
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)Cc1cscc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1ccsc1)CC1COc3c(O1)cccc3)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C31H33N3O6S/c1-36-25-7-8-28(37-2)30-24(25)16-22(31(32-30)33-10-12-38-13-11-33)17-34(29(35)15-21-9-14-41-20-21)18-23-19-39-26-5-3-4-6-27(26)40-23/h3-9,14,16,20,23H,10-13,15,17-19H2,1-2H3
• InChIKey: ZOSNQVJPYIMGFG-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}-2-(thiophen-3-yl)acetamide
• 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}-2-(thiophen-3-yl)acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.4357147
• LogD (pH = 7.4): 4.456974
• Log P: 4.457252
• 摩尔折射率: 156.0805 cm^3
• 极化性: 61.17164 Å^3
• 极化表面积: 82.59 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: 7
• 质子供体: 0
• Log P: 5.6
• LOG S: -6.09
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 7