N-(adamantan-1-ylmethyl)-7-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 474459
• 分子式: C23H28FNO3
• 平均质量: 385.4717232
• 单一同位素质量: 385.20532198
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(C(=O)c1oc2c(c1C)cccc2F)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H28FNO3/c1-14-18-3-2-4-19(24)21(18)28-20(14)22(27)25(5-6-26)13-23-10-15-7-16(11-23)9-17(8-15)12-23/h2-4,15-17,26H,5-13H2,1H3
• InChIKey: KJCXVAJAHQDDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-7-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-7-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-(1-adamantylmethyl)-7-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7422736
• LogD (pH = 7.4): 3.7422736
• Log P: 3.7422736
• 摩尔折射率: 105.3828 cm^3
• 极化性: 41.34696 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -4.51
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5