6-(3-chlorophenyl)-2-(3-ethylmorpholine-4-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 621748
• 分子式: C22H23ClN4O3
• 平均质量: 426.89602
• 单一同位素质量: 426.1458683
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)c1)C(=O)N1C(COCC1)CC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCOCC1CC)c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN4O3/c1-3-8-27-19(15-6-5-7-16(23)11-15)13-25-12-18(24-20(25)22(27)29)21(28)26-9-10-30-14-17(26)4-2/h3,5-7,11-13,17H,1,4,8-10,14H2,2H3
• InChIKey: HPHZHQAKDWKFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-2-(3-ethylmorpholine-4-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(3-chlorophenyl)-2-(3-ethylmorpholine-4-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(3-chlorophenyl)-2-[(3-ethylmorpholin-4-yl)carbonyl]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): 2.9783678
• LogD (pH = 7.4): 2.9783678
• Log P: 2.9783678
• 摩尔折射率: 115.8348 cm^3
• 极化性: 43.47711 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: 2.16
• LOG S: -4.16
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5