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

• ChemBase编号: 538624
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)C(C)C)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)C(C)C)CC1CCCO1)OC
• InChI: InChI=1S/C28H34N2O5/c1-18(2)28(31)30(17-20-9-8-14-35-20)16-19-15-22-24(33-4)12-13-25(34-5)27(22)29-26(19)21-10-6-7-11-23(21)32-3/h6-7,10-13,15,18,20H,8-9,14,16-17H2,1-5H3
• InChIKey: GODKGGNIQAIYPP-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}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.521304
• LogD (pH = 7.4): 4.5213637
• Log P: 4.5213647
• 摩尔折射率: 134.4031 cm^3
• 极化性: 55.054077 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.59
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5