N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 484603
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N([C@H]1COC[C@@H]1O)CC
• InChI: InChI=1S/C19H25NO4/c1-4-6-13-7-8-17-14(9-13)12(3)18(24-17)19(22)20(5-2)15-10-23-11-16(15)21/h7-9,15-16,21H,4-6,10-11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: ZZCRGHJLPKENKY-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8340826
• LogD (pH = 7.4): 2.8340824
• Log P: 2.8340826
• 摩尔折射率: 92.3886 cm^3
• 极化性: 36.386723 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.44
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5