6-ethyl-N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 863300
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N(Cc2ncccc2)CCOC)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc2c1cc(CC)cc2)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-4-17-8-9-21-19(14-17)20(13-16(2)24-21)22(26)25(11-12-27-3)15-18-7-5-6-10-23-18/h5-10,13-14H,4,11-12,15H2,1-3H3
• InChIKey: SHGGJWSQMKPNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• 别名: 6-ethyl-N-(2-methoxyethyl)-2-methyl-N-(2-pyridinylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0370648
• LogD (pH = 7.4): 3.0592618
• Log P: 3.0595503
• 摩尔折射率: 106.0618 cm^3
• 极化性: 41.91526 Å^3
• 极化表面积: 55.32 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: 2.29
• LOG S: -2.51
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7