N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 405553
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: n1(nc(cc1C)C)CCN(C(=O)CCc1nnc(o1)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C22H29N5O3/c1-16-15-17(2)27(25-16)14-13-26(3)22(28)12-11-21-24-23-20(30-21)10-9-18-7-5-6-8-19(18)29-4/h5-8,15H,9-14H2,1-4H3
• InChIKey: AWOLMNWMERLNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3448579
• LogD (pH = 7.4): 1.3477993
• Log P: 1.3478369
• 摩尔折射率: 126.8936 cm^3
• 极化性: 43.28449 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 0.72
• LOG S: -5.13
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9