N-(4,6-dimethylpyridin-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase编号: 629729
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N(c1nc(cc(c1)C)C)C(=O)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C21H27N3O3/c1-4-24(18-12-27-13-19(18)25)11-16-5-7-17(8-6-16)21(26)23-20-10-14(2)9-15(3)22-20/h5-10,18-19,25H,4,11-13H2,1-3H3,(H,22,23,26)/t18-,19-/m0/s1
• InChIKey: CQAILOKIVWTRGK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyridin-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC传统名: N-(4,6-dimethylpyridin-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• 别名: N-(4,6-dimethylpyridin-2-yl)-4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.054682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07285477
• LogD (pH = 7.4): 1.8619661
• Log P: 2.5958438
• 摩尔折射率: 107.3793 cm^3
• 极化性: 40.564793 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.49
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6