N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 740421
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1(nc(cc1C)C)CCN(C(=O)CCc1nnc(o1)COc1ccccc1)C
• Canonical SMILES: O=C(N(CCn1nc(cc1C)C)C)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-15-13-16(2)25(23-15)12-11-24(3)20(26)10-9-18-21-22-19(28-18)14-27-17-7-5-4-6-8-17/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: QOVREWCJMXXOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7405244
• LogD (pH = 7.4): 0.74346566
• Log P: 0.7435033
• 摩尔折射率: 117.0696 cm^3
• 极化性: 39.760998 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -4.16
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9