N-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 587228
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)c2c(NC(=O)c3c(occ3)C)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1ccoc1C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H20N2O3/c1-12-15(8-9-24-12)18(22)20-17-5-3-2-4-16(17)19(23)21-11-13-6-7-14(21)10-13/h2-5,8-9,13-14H,6-7,10-11H2,1H3,(H,20,22)/t13-,14-/m0/s1
• InChIKey: NYCPBYQCOKQQAR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl}-2-methylfuran-3-carboxamide
• 别名: N-{2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]phenyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.245124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1545029
• LogD (pH = 7.4): 3.1544971
• Log P: 3.154503
• 摩尔折射率: 92.6786 cm^3
• 极化性: 34.011093 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.16
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3