N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 434638
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Cc1c2c(oc1)c(c(cc2C)C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C21H27N3O2/c1-12-7-13(2)20-18(11-26-21(20)17(12)6)9-19(25)22-10-16(5)24-15(4)8-14(3)23-24/h7-8,11,16H,9-10H2,1-6H3,(H,22,25)
• InChIKey: GSSSOFOJGLNTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.547171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7014139
• LogD (pH = 7.4): 3.7041674
• Log P: 3.7042027
• 摩尔折射率: 115.2016 cm^3
• 极化性: 40.33915 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.11
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5