N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 581455
• 分子式: C29H30N2O5S
• 平均质量: 518.6239
• 单一同位素质量: 518.18754307
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)c1sccc1)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1cccs1)CC1CCCO1)OC
• InChI: InChI=1S/C29H30N2O5S/c1-33-23-10-5-4-9-21(23)27-19(16-22-24(34-2)12-13-25(35-3)28(22)30-27)17-31(18-20-8-6-14-36-20)29(32)26-11-7-15-37-26/h4-5,7,9-13,15-16,20H,6,8,14,17-18H2,1-3H3
• InChIKey: PUJBLWWEMXCBKA-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}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.044838
• LogD (pH = 7.4): 5.0448976
• Log P: 5.0448985
• 摩尔折射率: 142.7621 cm^3
• 极化性: 57.555717 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.01
• LOG S: -4.83
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6