N-(1-hydroxybutan-2-yl)-2,6-dimethyl-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

• ChemBase编号: 598668
• 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)C(CO)CC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCC(N(C(=O)c1cc2cc(C)ccc2nc1C)Cc1ccccn1)CO
• InChI: InChI=1S/C22H25N3O2/c1-4-19(14-26)25(13-18-7-5-6-10-23-18)22(27)20-12-17-11-15(2)8-9-21(17)24-16(20)3/h5-12,19,26H,4,13-14H2,1-3H3
• InChIKey: VCNURRHJLRLIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2,6-dimethyl-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2,6-dimethyl-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-2,6-dimethyl-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8780413
• LogD (pH = 7.4): 2.9105299
• Log P: 2.9109523
• 摩尔折射率: 105.6524 cm^3
• 极化性: 41.83993 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.96
• LOG S: -3.08
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6