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

• ChemBase编号: 509612
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H23N3O2/c1-13-8-9-17-16(11-13)20(14(2)15(3)23-17)21(25)24-19(12-26-4)18-7-5-6-10-22-18/h5-11,19H,12H2,1-4H3,(H,24,25)
• InChIKey: GNEFJIRNFVWBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0915203
• LogD (pH = 7.4): 3.1163614
• Log P: 3.1166832
• 摩尔折射率: 101.3506 cm^3
• 极化性: 39.99099 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.06
• LOG S: -3.06
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5