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

• ChemBase编号: 565965
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: n1c(noc1CN(C(C(=O)N)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C(C(=O)N)C)C
• InChI: InChI=1S/C15H18N4O4/c1-9(13(16)20)19(2)8-12-17-14(18-23-12)10-4-6-11(7-5-10)15(21)22-3/h4-7,9H,8H2,1-3H3,(H2,16,20)
• InChIKey: DBDOWVNVECORRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(1-carbamoylethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(1-carbamoylethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(2-amino-1-methyl-2-oxoethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate (non-preferred name)

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.43
• 极化表面积: 111.55 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.293092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0701102
• LogD (pH = 7.4): 1.5483088
• Log P: 1.5595745
• 摩尔折射率: 94.3809 cm^3
• 极化性: 32.126305 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 7