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

• ChemBase编号: 569303
• 分子式: C30H32N2O5S
• 平均质量: 532.65048
• 单一同位素质量: 532.20319313
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1c(nc2c(c1)cc(c(c2)OC)OC)c1cc(OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1sccc1C)CC1CCCO1)OC
• InChI: InChI=1S/C30H32N2O5S/c1-19-10-12-38-29(19)30(33)32(18-24-9-6-11-37-24)17-22-13-21-15-26(35-3)27(36-4)16-25(21)31-28(22)20-7-5-8-23(14-20)34-2/h5,7-8,10,12-16,24H,6,9,11,17-18H2,1-4H3
• InChIKey: ULQGTHGSLMXLLY-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}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-3-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): 5.5443068
• LogD (pH = 7.4): 5.5581403
• Log P: 5.5583196
• 摩尔折射率: 147.8033 cm^3
• 极化性: 59.301212 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: -5.56
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6