N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 600443
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C27H28N4O3/c1-17-13-28-18(2)27(30-17)20-8-9-24-21(10-20)11-23(34-24)14-29-25(32)16-31-15-22(12-26(31)33)19-6-4-3-5-7-19/h3-10,13,22-23H,11-12,14-16H2,1-2H3,(H,29,32)
• InChIKey: QSLNHYHEKKXRRR-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}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.9963665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6417029
• LogD (pH = 7.4): 1.6417363
• Log P: 1.6417366
• 摩尔折射率: 127.6901 cm^3
• 极化性: 50.81545 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.7
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6