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

• ChemBase编号: 593579
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)CCc1nnc(o1)CCc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H29N5O3/c1-14(22-15(2)26-27(4)16(22)3)23-19(28)10-12-21-25-24-20(30-21)11-9-17-7-6-8-18(13-17)29-5/h6-8,13-14H,9-12H2,1-5H3,(H,23,28)
• InChIKey: ZOCJMJKWUTUWPT-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-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(trimethylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.7374525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4614906
• LogD (pH = 7.4): 1.463463
• Log P: 1.4634881
• 摩尔折射率: 126.9393 cm^3
• 极化性: 43.20154 Å^3
• 极化表面积: 95.07 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: 1
• Log P: 0.12
• LOG S: -5.64
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8