N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3,4,5-trimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 368279
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1cc(c(c(c1)OC)OC)OC)CC1OCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C28H35N3O5/c1-18-9-7-10-19-13-21(27(30(2)3)29-25(18)19)16-31(17-22-11-8-12-36-22)28(32)20-14-23(33-4)26(35-6)24(15-20)34-5/h7,9-10,13-15,22H,8,11-12,16-17H2,1-6H3
• InChIKey: WMUMAVGDVQVOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3,4,5-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3,4,5-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3,4,5-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: 54.512203 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: -5.15
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5