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

• ChemBase编号: 353157
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1cc(OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C26H31N3O3/c1-18-8-5-9-19-14-21(25(28(2)3)27-24(18)19)16-29(17-23-12-7-13-32-23)26(30)20-10-6-11-22(15-20)31-4/h5-6,8-11,14-15,23H,7,12-13,16-17H2,1-4H3
• InChIKey: SLDMDTGXTXRIRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.290296
• LogD (pH = 7.4): 4.623653
• Log P: 4.6302066
• 摩尔折射率: 127.9649 cm^3
• 极化性: 49.48555 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.24
• LOG S: -5.58
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5