N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 583037
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC(c1ncccc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC(c1ccccn1)O
• InChI: InChI=1S/C18H18N2O4/c1-11-13-7-6-12(23-2)9-16(13)24-17(11)18(22)20-10-15(21)14-5-3-4-8-19-14/h3-9,15,21H,10H2,1-2H3,(H,20,22)
• InChIKey: IKLZDFIOMKCUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[2-hydroxy-2-(2-pyridinyl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.403965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5461484
• LogD (pH = 7.4): 1.5919445
• Log P: 1.5925636
• 摩尔折射率: 88.2272 cm^3
• 极化性: 34.821404 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -1.73
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5