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

• ChemBase编号: 653611
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCC1OCCCC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCC1CCCCO1
• InChI: InChI=1S/C21H29N3O4/c1-26-18-8-3-2-6-16(18)9-11-20-23-24-21(28-20)12-10-19(25)22-14-13-17-7-4-5-15-27-17/h2-3,6,8,17H,4-5,7,9-15H2,1H3,(H,22,25)
• InChIKey: GXRKOXHYEKCYJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4867657
• LogD (pH = 7.4): 1.4867659
• Log P: 1.4867659
• 摩尔折射率: 106.9844 cm^3
• 极化性: 40.692448 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.94
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9