N-(2-methoxyethyl)-2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 663414
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2nccs2)CCOC)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc2c1cc(C)cc2)Cc1nccs1
• InChI: InChI=1S/C19H21N3O2S/c1-13-4-5-17-15(10-13)16(11-14(2)21-17)19(23)22(7-8-24-3)12-18-20-6-9-25-18/h4-6,9-11H,7-8,12H2,1-3H3
• InChIKey: AKKCMDJYYACRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)quinoline-4-carboxamide
• 别名: N-(2-methoxyethyl)-2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.478009
• LogD (pH = 7.4): 2.4830763
• Log P: 2.4831412
• 摩尔折射率: 98.6753 cm^3
• 极化性: 38.72877 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: 2.58
• LOG S: -4.0
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6