methyl (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-2-phenylacetate

• ChemBase编号: 610696
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1c1cnc(N[C@H](C(=O)OC)c2ccccc2)cc1)C1CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)Nc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C19H18N4O3/c1-25-19(24)16(12-5-3-2-4-6-12)21-15-10-9-14(11-20-15)18-22-17(23-26-18)13-7-8-13/h2-6,9-11,13,16H,7-8H2,1H3,(H,20,21)/t16-/m0/s1
• InChIKey: WTTNBHRMOFRWMO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-2-phenylacetate
• 别名: methyl (2S)-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 17.897167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.531891
• LogD (pH = 7.4): 3.5320115
• Log P: 3.5320132
• 摩尔折射率: 107.3613 cm^3
• 极化性: 36.55996 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.69
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6