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

• ChemBase编号: 734930
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CN(CC1NC(=O)CC1)C(C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C19H24N4O4/c1-12(2)23(10-15-8-9-16(24)20-15)11-17-21-18(22-27-17)13-4-6-14(7-5-13)19(25)26-3/h4-7,12,15H,8-11H2,1-3H3,(H,20,24)
• InChIKey: LZLZBUMEWOIYIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53505695
• LogD (pH = 7.4): 2.1070085
• Log P: 2.383209
• 摩尔折射率: 111.1067 cm^3
• 极化性: 38.74377 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.46
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6