(2S)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-acetamidopropanamide

• ChemBase编号: 859424
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)[C@@H](NC(=O)C)C)cccn1
• Canonical SMILES: C[C@@H](C(=O)NCc1cccnc1Oc1c(C)cccc1C)NC(=O)C
• InChI: InChI=1S/C19H23N3O3/c1-12-7-5-8-13(2)17(12)25-19-16(9-6-10-20-19)11-21-18(24)14(3)22-15(4)23/h5-10,14H,11H2,1-4H3,(H,21,24)(H,22,23)/t14-/m0/s1
• InChIKey: DHTQANYXOSNJBX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-acetamidopropanamide
• IUPAC传统名: (2S)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-acetamidopropanamide
• 别名: N~2~-acetyl-N~1~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.109983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.285192
• LogD (pH = 7.4): 2.2852485
• Log P: 2.2852569
• 摩尔折射率: 95.7524 cm^3
• 极化性: 36.757416 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 1.52
• LOG S: -2.99
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6