3,6,7-trimethyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 742110
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-15-9-10-20-17(3)22(28-21(20)16(15)2)23(27)24-12-11-18-13-25-26(14-18)19-7-5-4-6-8-19/h4-10,13-14H,11-12H2,1-3H3,(H,24,27)
• InChIKey: KHENDCNHVGRZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.281422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.765864
• LogD (pH = 7.4): 4.765903
• Log P: 4.7659035
• 摩尔折射率: 111.6046 cm^3
• 极化性: 43.21918 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: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -7.55
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5