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

• ChemBase编号: 625805
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CC2=CCCCC2)cc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H27N3O2/c1-15-13-24-16(2)23(26-15)18-8-9-21-19(11-18)12-20(28-21)14-25-22(27)10-17-6-4-3-5-7-17/h6,8-9,11,13,20H,3-5,7,10,12,14H2,1-2H3,(H,25,27)
• InChIKey: CKCKTPNUMBPDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.260119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6940544
• LogD (pH = 7.4): 2.694088
• Log P: 2.6940882
• 摩尔折射率: 109.1553 cm^3
• 极化性: 43.468628 Å^3
• 极化表面积: 64.11 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: 4.01
• LOG S: -6.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5