4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methyl-1-benzofuran-5-yl)benzamide

• ChemBase编号: 567070
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(Nc1cc2cc(oc2cc1)C)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H22N2O3/c1-14-10-17-11-18(6-7-20(17)26-14)22-21(25)16-4-2-15(3-5-16)12-23-9-8-19(24)13-23/h2-7,10-11,19,24H,8-9,12-13H2,1H3,(H,22,25)/t19-/m0/s1
• InChIKey: XAGKHPNOHXQWIK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methyl-1-benzofuran-5-yl)benzamide
• IUPAC传统名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methyl-1-benzofuran-5-yl)benzamide
• 别名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methyl-1-benzofuran-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.457279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2384905
• LogD (pH = 7.4): 1.5154732
• Log P: 2.623312
• 摩尔折射率: 102.9839 cm^3
• 极化性: 39.703217 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.25
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4