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

• ChemBase编号: 764190
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: n1c(c(CN(C(=O)CC)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)CC)CC1CCCO1)OC
• InChI: InChI=1S/C27H32N2O5/c1-5-26(30)29(17-22-10-7-11-34-22)16-20-12-19-14-24(32-3)25(33-4)15-23(19)28-27(20)18-8-6-9-21(13-18)31-2/h6,8-9,12-15,22H,5,7,10-11,16-17H2,1-4H3
• InChIKey: WIUSGLBUIYXBRA-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}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]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): 3.9643636
• LogD (pH = 7.4): 3.978199
• Log P: 3.9783783
• 摩尔折射率: 129.8286 cm^3
• 极化性: 53.19648 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: 4.33
• LOG S: -3.65
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5