N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 476075
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-17(25-12-21-13)8-9-18(23)22(2)11-14-6-7-16(24-3)19-15(14)5-4-10-20-19/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: AQNAWZXJGWLNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3422625
• LogD (pH = 7.4): 2.3430214
• Log P: 2.3430312
• 摩尔折射率: 98.3173 cm^3
• 极化性: 38.998672 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6