methyl 4-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase编号: 630116
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(noc1CN1CC(OCCC)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-11-25-16-5-4-10-22(12-16)13-17-20-18(21-26-17)14-6-8-15(9-7-14)19(23)24-2/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: YYXULWQRXANGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-{5-[(3-propoxy-1-piperidinyl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8014637
• LogD (pH = 7.4): 3.2666187
• Log P: 3.4625232
• 摩尔折射率: 109.5075 cm^3
• 极化性: 38.211292 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.92
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5