N,N-dimethyl-1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine

• ChemBase编号: 408509
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2CC(CC2)N(C)C)cc1
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)c1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-24(2)16-10-11-25(13-16)19-9-8-15(12-21-19)20-22-18(23-27-20)14-26-17-6-4-3-5-7-17/h3-9,12,16H,10-11,13-14H2,1-2H3
• InChIKey: BKZSUCPSZQYYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09907515
• LogD (pH = 7.4): 1.7423053
• Log P: 3.4012384
• 摩尔折射率: 115.5331 cm^3
• 极化性: 39.914642 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.45
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5