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

• ChemBase编号: 329613
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H31N3O4/c1-25(13-10-17-11-14-28-15-12-17)22(26)9-8-21-24-23-20(29-21)7-6-18-4-3-5-19(16-18)27-2/h3-5,16-17H,6-15H2,1-2H3
• InChIKey: OIMJDMYRMFRWSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5757262
• LogD (pH = 7.4): 1.5757263
• Log P: 1.5757263
• 摩尔折射率: 112.1315 cm^3
• 极化性: 42.52738 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 0.28
• LOG S: -3.77
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9