N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 192876
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NCc1ccco1
• InChI: InChI=1S/C16H21NO3/c1-14(2)15(3)6-7-16(14,9-12(15)18)13(19)17-10-11-5-4-8-20-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,19)
• InChIKey: FEEAUPDOCGSJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164248786
• PubChem CID: 2927544

理论计算性质

• Acid pKa: 13.526514
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2461774
• LogD (pH = 7.4): 2.2461782
• Log P: 2.2461786
• 摩尔折射率: 74.4067 cm^3
• 极化性: 29.12748 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds