N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 410007
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-6-7-14-13(3)18(25-17(14)12(11)2)19(23)21-15(10-24-5)16-8-9-20-22(16)4/h6-9,15H,10H2,1-5H3,(H,21,23)
• InChIKey: BRATZHUSDBKHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.328284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.751976
• LogD (pH = 7.4): 2.7520754
• Log P: 2.7520766
• 摩尔折射率: 107.9825 cm^3
• 极化性: 37.213245 Å^3
• 极化表面积: 69.29 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: 3.25
• LOG S: -4.46
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5