N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 492854
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)cccc3C)N(C)C)CC2OCCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C28H35N3O5/c1-18-9-7-10-19-15-20(27(30(2)3)29-24(18)19)16-31(17-21-11-8-14-36-21)28(32)22-12-13-23(33-4)26(35-6)25(22)34-5/h7,9-10,12-13,15,21H,8,11,14,16-17H2,1-6H3
• InChIKey: LUYZNAUSPJMDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2,3,4-trimethoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9749534
• LogD (pH = 7.4): 4.3083105
• Log P: 4.314864
• 摩尔折射率: 140.8913 cm^3
• 极化性: 54.51428 Å^3
• 极化表面积: 73.36 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: 4.51
• LOG S: -4.93
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5