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

• ChemBase编号: 794179
• 分子式: C30H32N2O5S
• 平均质量: 532.65048
• 单一同位素质量: 532.20319313
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)c1c(ccs1)C)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1sccc1C)CC1CCCO1)OC
• InChI: InChI=1S/C30H32N2O5S/c1-19-13-15-38-29(19)30(33)32(18-21-8-7-14-37-21)17-20-16-23-25(35-3)11-12-26(36-4)28(23)31-27(20)22-9-5-6-10-24(22)34-2/h5-6,9-13,15-16,21H,7-8,14,17-18H2,1-4H3
• InChIKey: FTDYSSPSQPFKNX-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-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(2-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): 5.5582595
• LogD (pH = 7.4): 5.558319
• Log P: 5.5583196
• 摩尔折射率: 147.8033 cm^3
• 极化性: 59.313957 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: 5.51
• LOG S: -6.0
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6