N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 603957
• 分子式: C30H32N2O5S
• 平均质量: 532.65048
• 单一同位素质量: 532.20319313
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1ccc(s1)C)CC1CCCO1)OC
• InChI: InChI=1S/C30H32N2O5S/c1-19-10-11-28(38-19)30(33)32(18-24-9-6-12-37-24)17-22-13-21-15-26(35-3)27(36-4)16-25(21)31-29(22)20-7-5-8-23(14-20)34-2/h5,7-8,10-11,13-16,24H,6,9,12,17-18H2,1-4H3
• InChIKey: PONXDAMAMXOYKA-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}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-5-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): 5.676746
• LogD (pH = 7.4): 5.69058
• Log P: 5.690759
• 摩尔折射率: 147.8184 cm^3
• 极化性: 59.304993 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: 5.72
• LOG S: -5.21
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6