N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 683435
• 分子式: C31H36N4O5
• 平均质量: 544.64134
• 单一同位素质量: 544.26857027
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)CCn1ccc(n1)C)CC1CCCO1)OC
• InChI: InChI=1S/C31H36N4O5/c1-21-10-12-35(33-21)13-11-30(36)34(20-26-9-6-14-40-26)19-24-15-23-17-28(38-3)29(39-4)18-27(23)32-31(24)22-7-5-8-25(16-22)37-2/h5,7-8,10,12,15-18,26H,6,9,11,13-14,19-20H2,1-4H3
• InChIKey: KKFGXJOCMFEFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7335706
• LogD (pH = 7.4): 3.7484674
• Log P: 3.7486603
• 摩尔折射率: 162.8949 cm^3
• 极化性: 61.351246 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.61
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 8