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

• ChemBase编号: 680483
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1CN1C(CCO)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: OCCC1CCCN1Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C17H21N3O4/c1-23-17(22)13-6-4-12(5-7-13)16-18-15(24-19-16)11-20-9-2-3-14(20)8-10-21/h4-7,14,21H,2-3,8-11H2,1H3
• InChIKey: ISTKVQZSTLUARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15178573
• LogD (pH = 7.4): 1.5828896
• Log P: 2.1197064
• 摩尔折射率: 100.3491 cm^3
• 极化性: 34.467007 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: 2.69
• LOG S: -2.91
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7