N-[1-(3-hydroxyadamantan-1-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 579487
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)C(NC(=O)c1oc(cc1)COC)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C19H27NO4/c1-12(20-17(21)16-4-3-15(24-16)10-23-2)18-6-13-5-14(7-18)9-19(22,8-13)11-18/h3-4,12-14,22H,5-11H2,1-2H3,(H,20,21)
• InChIKey: RQIYPXOWNYAERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[1-(3-hydroxy-1-adamantyl)ethyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.91577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4308441
• LogD (pH = 7.4): 1.430844
• Log P: 1.4308441
• 摩尔折射率: 90.154 cm^3
• 极化性: 34.9672 Å^3
• 极化表面积: 71.7 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: 2
• Log P: 1.73
• LOG S: -3.11
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5