3-[(dimethylamino)methyl]-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 613663
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1c1ccc(cc1)C)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1noc(n1)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-13-4-6-14(7-5-13)16-18-15(19-23-16)10-21-9-8-17(22,12-21)11-20(2)3/h4-7,22H,8-12H2,1-3H3
• InChIKey: NGPLTSJWKDYMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7804258
• LogD (pH = 7.4): -0.17021893
• Log P: 1.821469
• 摩尔折射率: 101.6379 cm^3
• 极化性: 35.152493 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.28
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5