2-(azepane-1-carbonyl)-6-(4-methoxyphenyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 836078
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)c1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H26N4O3/c1-3-12-27-20(17-8-10-18(30-2)11-9-17)16-26-15-19(24-21(26)23(27)29)22(28)25-13-6-4-5-7-14-25/h3,8-11,15-16H,1,4-7,12-14H2,2H3
• InChIKey: UYVVWZSMVUXIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepane-1-carbonyl)-6-(4-methoxyphenyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(azepane-1-carbonyl)-6-(4-methoxyphenyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-2-(azepan-1-ylcarbonyl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7909896
• LogD (pH = 7.4): 2.7909896
• Log P: 2.7909896
• 摩尔折射率: 116.2189 cm^3
• 极化性: 43.40365 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.59
• LOG S: -4.38
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5