N-ethyl-4-(3-hydroxy-3-methylbutyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide

• ChemBase编号: 365455
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N(C(=O)c1ccc(cc1)CCC(O)(C)C)([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H27NO4/c1-4-19(15-11-23-12-16(15)20)17(21)14-7-5-13(6-8-14)9-10-18(2,3)22/h5-8,15-16,20,22H,4,9-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: CZNWQQRGBABGAJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(3-hydroxy-3-methylbutyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide
• IUPAC传统名: N-ethyl-4-(3-hydroxy-3-methylbutyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]benzamide
• 别名: N-ethyl-4-(3-hydroxy-3-methylbutyl)-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.716425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5020095
• LogD (pH = 7.4): 1.5020095
• Log P: 1.5020096
• 摩尔折射率: 89.6145 cm^3
• 极化性: 34.55325 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.9
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6