2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1-benzofuran-7-carboxamide

• ChemBase编号: 696226
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cccc2c1oc(c2)C)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c1-14-10-16-5-2-6-18(20(16)27-14)21(26)24(12-15-4-3-9-22-11-15)13-17-7-8-19(25)23-17/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,23,25)/t17-/m0/s1
• InChIKey: HTZKUJICVICNAE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1-benzofuran-7-carboxamide
• IUPAC传统名: 2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1-benzofuran-7-carboxamide
• 别名: 2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.867209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3730937
• LogD (pH = 7.4): 1.4443469
• Log P: 1.4453565
• 摩尔折射率: 101.3354 cm^3
• 极化性: 39.525326 Å^3
• 极化表面积: 75.44 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: 1
• Log P: -0.09
• LOG S: -1.78
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5