3,6,7-trimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 648614
• 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)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1oc2c(c1C)ccc(c2C)C)Cc1ccncc1
• InChI: InChI=1S/C23H25N3O3/c1-14-4-6-19-16(3)22(29-21(19)15(14)2)23(28)26(12-17-8-10-24-11-9-17)13-18-5-7-20(27)25-18/h4,6,8-11,18H,5,7,12-13H2,1-3H3,(H,25,27)/t18-/m0/s1
• InChIKey: DOPLQAPEWHCVJD-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-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.912121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5964603
• LogD (pH = 7.4): 2.7044408
• Log P: 2.7060604
• 摩尔折射率: 111.1868 cm^3
• 极化性: 43.056942 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: -3.38
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5