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

• ChemBase编号: 858665
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C18H21N3O2/c1-11-5-6-15-13(3)17(23-16(15)12(11)2)18(22)19-8-7-14-9-20-21(4)10-14/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)
• InChIKey: GVHDPUOIWYQDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-[2-(1-methyl-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): 3.1078432
• LogD (pH = 7.4): 3.107944
• Log P: 3.1079452
• 摩尔折射率: 102.1463 cm^3
• 极化性: 34.680794 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.83
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4