N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}phenyl)-5-methylfuran-3-carboxamide

• ChemBase编号: 713357
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CN3[C@H]4C[C@H](C3)CC4)cc2)cc(oc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)c1coc(c1)C)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H23N3O3/c1-13-8-15(12-26-13)20(25)22-17-5-3-16(4-6-17)21-19(24)11-23-10-14-2-7-18(23)9-14/h3-6,8,12,14,18H,2,7,9-11H2,1H3,(H,21,24)(H,22,25)/t14-,18-/m1/s1
• InChIKey: DZIDXAIJEWOFTN-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}phenyl)-5-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}phenyl)-5-methylfuran-3-carboxamide
• 别名: N-(4-{[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]amino}phenyl)-5-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.365997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19606929
• LogD (pH = 7.4): 1.8884612
• Log P: 2.3357193
• 摩尔折射率: 102.0988 cm^3
• 极化性: 37.577465 Å^3
• 极化表面积: 74.58 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: 2.44
• LOG S: -3.86
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5