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

• ChemBase编号: 464523
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)CCc1nnc(o1)CCc1ccccc1OC)CC
• InChI: InChI=1S/C19H27N3O4/c1-4-15(13-24-2)20-17(23)10-12-19-22-21-18(26-19)11-9-14-7-5-6-8-16(14)25-3/h5-8,15H,4,9-13H2,1-3H3,(H,20,23)
• InChIKey: USUJYXVQIUZHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[1-(methoxymethyl)propyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.797307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4557703
• LogD (pH = 7.4): 1.4557704
• Log P: 1.4557704
• 摩尔折射率: 99.2496 cm^3
• 极化性: 37.741802 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -3.95
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8