N-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 729161
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCC(CO)(C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C18H25NO3/c1-5-6-13-7-8-15-14(9-13)12(2)16(22-15)17(21)19-10-18(3,4)11-20/h7-9,20H,5-6,10-11H2,1-4H3,(H,19,21)
• InChIKey: AYXZQOTTZJIKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7814665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3841996
• LogD (pH = 7.4): 3.3841996
• Log P: 3.3841996
• 摩尔折射率: 87.9531 cm^3
• 极化性: 34.58376 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -4.81
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6