(2R)-2-acetamido-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 569588
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(CNC(=O)[C@H](NC(=O)C)CC)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: CC[C@H](C(=O)NCc1cccnc1Oc1ccccc1OC)NC(=O)C
• InChI: InChI=1S/C19H23N3O4/c1-4-15(22-13(2)23)18(24)21-12-14-8-7-11-20-19(14)26-17-10-6-5-9-16(17)25-3/h5-11,15H,4,12H2,1-3H3,(H,21,24)(H,22,23)/t15-/m1/s1
• InChIKey: BBVISFSSGUWNSL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: (2R)-2-acetamido-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide
• 别名: (2R)-2-(acetylamino)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.988329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6232084
• LogD (pH = 7.4): 1.6232547
• Log P: 1.6232653
• 摩尔折射率: 96.6572 cm^3
• 极化性: 37.60027 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.98
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8