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

• ChemBase编号: 334653
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)oc2c(c1)cc(cc2)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc2c(o1)ccc(c2)C)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O3/c1-14-5-7-18-15(10-14)11-19(27-18)21(26)24(12-16-4-2-3-9-22-16)13-17-6-8-20(25)23-17/h2-5,7,9-11,17H,6,8,12-13H2,1H3,(H,23,25)/t17-/m0/s1
• InChIKey: QZCZQLJZICLGJX-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7735615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.743018
• LogD (pH = 7.4): 1.760462
• Log P: 1.7606896
• 摩尔折射率: 100.5822 cm^3
• 极化性: 39.530087 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: 1.77
• LOG S: -2.07
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5