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

• ChemBase编号: 712115
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: n1c(c(CN(C(=O)C(C)C)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)C(C)C)CC1CCCO1)OC
• InChI: InChI=1S/C28H34N2O5/c1-18(2)28(31)30(17-23-10-7-11-35-23)16-21-12-20-14-25(33-4)26(34-5)15-24(20)29-27(21)19-8-6-9-22(13-19)32-3/h6,8-9,12-15,18,23H,7,10-11,16-17H2,1-5H3
• InChIKey: UPVVHFMDZJBOPP-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}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[6,7-dimethoxy-2-(3-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): 4.5073495
• LogD (pH = 7.4): 4.5211854
• Log P: 4.5213647
• 摩尔折射率: 134.4031 cm^3
• 极化性: 55.041187 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: 4.64
• LOG S: -3.03
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5