3,6,7-trimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 763748
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1oc2c(c1C)ccc(c2C)C)Cc1ccccn1
• InChI: InChI=1S/C23H25N3O3/c1-14-7-9-19-16(3)22(29-21(19)15(14)2)23(28)26(12-17-6-4-5-11-24-17)13-18-8-10-20(27)25-18/h4-7,9,11,18H,8,10,12-13H2,1-3H3,(H,25,27)/t18-/m0/s1
• InChIKey: BKZYSUCAUROOQG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.919083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7698607
• LogD (pH = 7.4): 2.7873049
• Log P: 2.7875323
• 摩尔折射率: 110.6646 cm^3
• 极化性: 43.05805 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: 2.72
• LOG S: -3.61
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5