N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 417424
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1sc(cc1)C)CC1OCCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C24H29N3O2S/c1-16-7-5-8-18-13-19(23(26(3)4)25-22(16)18)14-27(15-20-9-6-12-29-20)24(28)21-11-10-17(2)30-21/h5,7-8,10-11,13,20H,6,9,12,14-15H2,1-4H3
• InChIKey: VTJIOBUJHWKQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-5-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.006711
• LogD (pH = 7.4): 5.3400664
• Log P: 5.34662
• 摩尔折射率: 123.4479 cm^3
• 极化性: 47.387085 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.3
• LOG S: -5.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5