methyl 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-3-phenylpyrrolidine-3-carboxylate

• ChemBase编号: 747680
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(C(=O)OC)(CC1)c1ccccc1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCC(C1)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C17H19N3O5/c1-23-10-13-18-19-14(25-13)15(21)20-9-8-17(11-20,16(22)24-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
• InChIKey: QLHWIZUTACXKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-3-phenylpyrrolidine-3-carboxylate
• IUPAC传统名: methyl 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-3-phenylpyrrolidine-3-carboxylate
• 别名: methyl 1-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}-3-phenylpyrrolidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19932781
• LogD (pH = 7.4): 0.19932781
• Log P: 0.19932781
• 摩尔折射率: 89.2187 cm^3
• 极化性: 33.451553 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.21
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6