methyl (2S)-1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 645046
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1([C@H](C(=O)OC)CCC1)C(=O)CCc1nnc(o1)CCCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C21H27N3O4/c1-27-21(26)17-11-7-15-24(17)20(25)14-13-19-23-22-18(28-19)12-6-5-10-16-8-3-2-4-9-16/h2-4,8-9,17H,5-7,10-15H2,1H3/t17-/m0/s1
• InChIKey: YAOGGQZFKVXFQF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-L-prolinate

理论计算性质

JChem

• 极化性: 40.095345 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0757642
• LogD (pH = 7.4): 2.0757642
• Log P: 2.0757642
• 摩尔折射率: 105.0388 cm^3

Provided by Chembridge

• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.73