N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase编号: 585606
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1)C
• InChI: InChI=1S/C20H26N2O3/c1-22(2)13-16-11-12-19(25-16)20(23)21-17-9-6-10-18(17)24-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,17-18H,6,9-10,13-14H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: MNNMQBZMDPYJMN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.992187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56154054
• LogD (pH = 7.4): 2.2242699
• Log P: 2.6166046
• 摩尔折射率: 97.9827 cm^3
• 极化性: 37.681896 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.86
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7