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

• ChemBase编号: 420901
• 分子式: C34H37N5O5
• 平均质量: 595.68808
• 单一同位素质量: 595.27946931
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1ccc(Cn2nc(cc2C)C)cc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C34H37N5O5/c1-23-18-24(2)39(36-23)20-25-7-9-26(10-8-25)34(40)38(22-28-6-5-15-44-28)21-27-19-29-30(41-3)11-12-31(42-4)32(29)35-33(27)37-13-16-43-17-14-37/h5-12,15,18-19H,13-14,16-17,20-22H2,1-4H3
• InChIKey: KEIWDBQUWDPWAJ-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}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(furan-2-ylmethyl)benzamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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): 4.5657105
• LogD (pH = 7.4): 4.589696
• Log P: 4.5900087
• 摩尔折射率: 180.4674 cm^3
• 极化性: 64.692726 Å^3
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.52
• LOG S: -6.11
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 8