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

• ChemBase编号: 317970
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(OC(C2)CNC(=O)CC2=CCCCC2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C21H23N3O2/c25-21(10-15-4-2-1-3-5-15)24-13-18-12-17-11-16(6-7-20(17)26-18)19-14-22-8-9-23-19/h4,6-9,11,14,18H,1-3,5,10,12-13H2,(H,24,25)
• InChIKey: UHCHOYZTKBJHPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4313416
• LogD (pH = 7.4): 2.4313478
• Log P: 2.431348
• 摩尔折射率: 99.9723 cm^3
• 极化性: 39.936684 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: 3.31
• LOG S: -5.13
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5