(2R)-2-acetamido-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 728364
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(CNC(=O)[C@H](NC(=O)C)CC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)NCc1cccnc1Oc1ccc(nc1)C)NC(=O)C
• InChI: InChI=1S/C18H22N4O3/c1-4-16(22-13(3)23)17(24)21-10-14-6-5-9-19-18(14)25-15-8-7-12(2)20-11-15/h5-9,11,16H,4,10H2,1-3H3,(H,21,24)(H,22,23)/t16-/m1/s1
• InChIKey: FGVVBUGENGGMFN-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: (2R)-2-acetamido-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanamide
• 别名: (2R)-2-(acetylamino)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.036064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5576492
• LogD (pH = 7.4): 0.69257534
• Log P: 0.69463426
• 摩尔折射率: 92.6286 cm^3
• 极化性: 35.949234 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.15
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7