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

• ChemBase编号: 613441
• 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)Cc1cscc1)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)Cc1cscc1)CC1CCCO1)OC
• InChI: InChI=1S/C30H32N2O5S/c1-34-25-9-5-4-8-23(25)29-21(16-24-26(35-2)10-11-27(36-3)30(24)31-29)17-32(18-22-7-6-13-37-22)28(33)15-20-12-14-38-19-20/h4-5,8-12,14,16,19,22H,6-7,13,15,17-18H2,1-3H3
• InChIKey: LLXKTZGHYQIVJQ-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.892564
• LogD (pH = 7.4): 4.8926234
• Log P: 4.8926244
• 摩尔折射率: 147.0294 cm^3
• 极化性: 59.59845 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.8
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7