N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 670896
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26N4O3/c1-16-14-27-17(2)25(29-16)18-8-9-23-20(11-18)13-22(33-23)15-28-26(32)19-5-3-6-21(12-19)30-10-4-7-24(30)31/h3,5-6,8-9,11-12,14,22H,4,7,10,13,15H2,1-2H3,(H,28,32)
• InChIKey: LRESWRPCUCORSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.632324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.980484
• LogD (pH = 7.4): 1.9805175
• Log P: 1.980518
• 摩尔折射率: 124.0727 cm^3
• 极化性: 48.74005 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -7.11
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5