(1R,4S)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 551419
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H20N2O5/c1-16(2)17(3)6-7-18(16,15(22)24-17)14(21)19-10-11-9-13(25-20-11)12-5-4-8-23-12/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,21)/t17-,18+/m1/s1
• InChIKey: AUCKXCIOIXIPJT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.995222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7092946
• LogD (pH = 7.4): 1.7092937
• Log P: 1.7092947
• 摩尔折射率: 86.8042 cm^3
• 极化性: 34.9626 Å^3
• 极化表面积: 94.57 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.29
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 4