5-(methoxymethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 756201
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nnc(o1)COC)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C17H22N4O3/c1-20(17(22)16-19-18-15(24-16)12-23-2)10-13-8-9-21(11-13)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
• InChIKey: BJMUGPDLVOWFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.31
• 极化表面积: 71.7 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40316796
• LogD (pH = 7.4): 0.55240387
• Log P: 0.5546812
• 摩尔折射率: 92.2945 cm^3
• 极化性: 33.75713 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6