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

• ChemBase编号: 659365
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N1CCCOCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCOCCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-2-8-26-18(15-6-3-4-7-16(15)22)14-25-13-17(23-19(25)21(26)28)20(27)24-9-5-11-29-12-10-24/h2-4,6-7,13-14H,1,5,8-12H2
• InChIKey: PYXKHHBBZQEGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-(1,4-oxazepane-4-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-(1,4-oxazepane-4-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(2-chlorophenyl)-2-(1,4-oxazepan-4-ylcarbonyl)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): 2.09923
• LogD (pH = 7.4): 2.09923
• Log P: 2.09923
• 摩尔折射率: 111.7574 cm^3
• 极化性: 41.652294 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.32
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4