N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 566369
• 分子式: C33H42N4O6
• 平均质量: 590.70978
• 单一同位素质量: 590.31043508
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)CCc1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCc1ccccc1OC)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C33H42N4O6/c1-23(38)35-15-17-36(18-16-35)33-25(20-27-29(41-3)12-13-30(42-4)32(27)34-33)21-37(22-26-9-7-19-43-26)31(39)14-11-24-8-5-6-10-28(24)40-2/h5-6,8,10,12-13,20,26H,7,9,11,14-19,21-22H2,1-4H3
• InChIKey: LODBMILOUDPKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.2776723
• LogD (pH = 7.4): 3.2998996
• Log P: 3.3001907
• 摩尔折射率: 164.8238 cm^3
• 极化性: 64.50132 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.39
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 8