N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 718378
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C21H26N4O3/c1-3-19-15(2)17-7-4-8-18(20(17)28-19)23-21(26)24-10-6-12-27-16(13-24)14-25-11-5-9-22-25/h4-5,7-9,11,16H,3,6,10,12-14H2,1-2H3,(H,23,26)
• InChIKey: FQLLDDTWILZEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.45935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8500693
• LogD (pH = 7.4): 2.850161
• Log P: 2.8501985
• 摩尔折射率: 119.5496 cm^3
• 极化性: 41.663788 Å^3
• 极化表面积: 72.53 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: 2.8
• LOG S: -4.38
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4