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

• ChemBase编号: 731780
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1oc2c(c1C)cc(cc2)C)Cc1cccnc1
• InChI: InChI=1S/C22H23N3O3/c1-14-5-7-19-18(10-14)15(2)21(28-19)22(27)25(12-16-4-3-9-23-11-16)13-17-6-8-20(26)24-17/h3-5,7,9-11,17H,6,8,12-13H2,1-2H3,(H,24,26)/t17-/m0/s1
• InChIKey: JSBNUKRUHMKZEL-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1203773
• LogD (pH = 7.4): 2.1916294
• Log P: 2.192639
• 摩尔折射率: 106.1456 cm^3
• 极化性: 41.293053 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: 2.27
• LOG S: -2.59
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5