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

• ChemBase编号: 586876
• 分子式: C29H35N5O5
• 平均质量: 533.6187
• 单一同位素质量: 533.26381925
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)CCn1nc(cc1C)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C29H35N5O5/c1-20-16-21(2)34(31-20)10-9-27(35)33(19-23-6-5-13-39-23)18-22-17-24-25(36-3)7-8-26(37-4)28(24)30-29(22)32-11-14-38-15-12-32/h5-8,13,16-17H,9-12,14-15,18-19H2,1-4H3
• InChIKey: LWTKHRSNNLTUJQ-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)propanamide
• 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)propanamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8983843
• LogD (pH = 7.4): 2.9226325
• Log P: 2.9229488
• 摩尔折射率: 159.3826 cm^3
• 极化性: 57.248775 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: 4.07
• LOG S: -5.33
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 8