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

• ChemBase编号: 751996
• 分子式: C32H38N4O5
• 平均质量: 558.66792
• 单一同位素质量: 558.28422034
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)CCn1nc(cc1C)C)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)CCn1nc(cc1C)C)CC1CCCO1)OC
• InChI: InChI=1S/C32H38N4O5/c1-21-17-22(2)36(34-21)15-14-30(37)35(20-24-9-8-16-41-24)19-23-18-26-28(39-4)12-13-29(40-5)32(26)33-31(23)25-10-6-7-11-27(25)38-3/h6-7,10-13,17-18,24H,8-9,14-16,19-20H2,1-5H3
• InChIKey: DPSOANBZBVDOLR-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-(3,5-dimethyl-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-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-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): 3.9451303
• LogD (pH = 7.4): 3.9481826
• Log P: 3.9482217
• 摩尔折射率: 168.0446 cm^3
• 极化性: 63.127773 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: 4.71
• LOG S: -6.21
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 8