N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 473008
• 分子式: C31H36N4O5
• 平均质量: 544.64134
• 单一同位素质量: 544.26857027
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)CCn1nc(cc1)C)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)CCn1ccc(n1)C)CC1CCCO1)OC
• InChI: InChI=1S/C31H36N4O5/c1-21-13-15-35(33-21)16-14-29(36)34(20-23-8-7-17-40-23)19-22-18-25-27(38-3)11-12-28(39-4)31(25)32-30(22)24-9-5-6-10-26(24)37-2/h5-6,9-13,15,18,23H,7-8,14,16-17,19-20H2,1-4H3
• InChIKey: YBGWGNAFMDDFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(2-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): 3.747525
• LogD (pH = 7.4): 3.748646
• Log P: 3.7486603
• 摩尔折射率: 162.8949 cm^3
• 极化性: 61.364033 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: 4.45
• LOG S: -5.88
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 8