N-[(1-hydroxycyclohexyl)methyl]-5-methyl-2-phenylfuran-3-carboxamide

• ChemBase编号: 748249
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H23NO3/c1-14-12-16(17(23-14)15-8-4-2-5-9-15)18(21)20-13-19(22)10-6-3-7-11-19/h2,4-5,8-9,12,22H,3,6-7,10-11,13H2,1H3,(H,20,21)
• InChIKey: QKWJMKKNXYSHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-5-methyl-2-phenylfuran-3-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-5-methyl-2-phenylfuran-3-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-5-methyl-2-phenyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.308693
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9875326
• LogD (pH = 7.4): 2.9875326
• Log P: 2.9875329
• 摩尔折射率: 89.906 cm^3
• 极化性: 35.53163 Å^3
• 极化表面积: 62.47 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: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.36
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4