3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 339022
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C19H25N3O4/c1-24-15-7-4-14(5-8-15)6-10-18-21-22-19(26-18)11-9-17(23)20-13-16-3-2-12-25-16/h4-5,7-8,16H,2-3,6,9-13H2,1H3,(H,20,23)
• InChIKey: VTYXTMPBNPECLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.892608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98223734
• LogD (pH = 7.4): 0.98223746
• Log P: 0.98223746
• 摩尔折射率: 97.518 cm^3
• 极化性: 37.022167 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.89
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8