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

• ChemBase编号: 750551
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1c1cnc(NCc2ccc(C(=O)OC)cc2)cc1)C1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C19H18N4O3/c1-25-19(24)14-4-2-12(3-5-14)10-20-16-9-8-15(11-21-16)18-22-17(23-26-18)13-6-7-13/h2-5,8-9,11,13H,6-7,10H2,1H3,(H,20,21)
• InChIKey: MXSFMDKFLYCEPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.44876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6891637
• LogD (pH = 7.4): 3.801066
• Log P: 3.8027072
• 摩尔折射率: 108.7876 cm^3
• 极化性: 36.537987 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: 2.88
• LOG S: -5.76
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6