N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 471593
• 分子式: C33H35N5O5
• 平均质量: 581.6615
• 单一同位素质量: 581.26381925
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2c(nc3c(c2)c(ccc3OC)OC)N2CCOCC2)Cc2occc2)ccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccc(c1)n1nc(cc1C)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C33H35N5O5/c1-22-17-23(2)38(35-22)26-8-5-7-24(18-26)33(39)37(21-27-9-6-14-43-27)20-25-19-28-29(40-3)10-11-30(41-4)31(28)34-32(25)36-12-15-42-16-13-36/h5-11,14,17-19H,12-13,15-16,20-21H2,1-4H3
• InChIKey: DNEVOGJLEYORAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)benzamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.5006504
• LogD (pH = 7.4): 4.5231996
• Log P: 4.5234942
• 摩尔折射率: 165.3131 cm^3
• 极化性: 63.60834 Å^3
• 极化表面积: 95.09 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: 8
• 质子供体: 0
• Log P: 5.36
• LOG S: -7.0
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 7