N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,3,6-tetramethylquinoline-4-carboxamide

• ChemBase编号: 755748
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1c(C)c(C)nc2c1cc(C)cc2)C)c1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-14-9-10-18-17(12-14)21(15(2)16(3)24-18)22(26)25(4)20(13-27-5)19-8-6-7-11-23-19/h6-12,20H,13H2,1-5H3
• InChIKey: XBMBFLVKKBIAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,3,6-tetramethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,3,6-tetramethylquinoline-4-carboxamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N,2,3,6-tetramethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3163826
• LogD (pH = 7.4): 3.3400528
• Log P: 3.3403592
• 摩尔折射率: 106.2473 cm^3
• 极化性: 41.835735 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.53
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5