N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 858036
• 分子式: C29H30N2O5S
• 平均质量: 518.6239
• 单一同位素质量: 518.18754307
• SMILES: n1c(c(CN(C(=O)c2sccc2)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1cccs1)CC1CCCO1)OC
• InChI: InChI=1S/C29H30N2O5S/c1-33-22-8-4-7-19(14-22)28-21(13-20-15-25(34-2)26(35-3)16-24(20)30-28)17-31(18-23-9-5-11-36-23)29(32)27-10-6-12-37-27/h4,6-8,10,12-16,23H,5,9,11,17-18H2,1-3H3
• InChIKey: GOHAUFGMEBTCKC-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}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(3-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): 5.030885
• LogD (pH = 7.4): 5.0447187
• Log P: 5.0448985
• 摩尔折射率: 142.7621 cm^3
• 极化性: 57.542976 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: 5.22
• LOG S: -4.01
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6