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

• ChemBase编号: 849616
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: n1c(noc1CN(CC(O)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC(O)C)C
• InChI: InChI=1S/C15H19N3O4/c1-10(19)8-18(2)9-13-16-14(17-22-13)11-4-6-12(7-5-11)15(20)21-3/h4-7,10,19H,8-9H2,1-3H3
• InChIKey: AYPISTABALNZHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29102173
• LogD (pH = 7.4): 1.7981212
• Log P: 2.0213616
• 摩尔折射率: 92.6913 cm^3
• 极化性: 31.516304 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.92
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7