6-methoxy-3-(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 474309
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CC2C(=O)Nc3c2ccc(c3)OC)C(c2n(ccc2)CC1)C
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C19H21N3O3/c1-12-17-4-3-7-21(17)8-9-22(12)18(23)11-15-14-6-5-13(25-2)10-16(14)20-19(15)24/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: ONNYZGVUHXJIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 6-methoxy-3-(2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-1,3-dihydroindol-2-one
• 别名: 6-methoxy-3-[2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.604002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.415186
• LogD (pH = 7.4): 1.4151834
• Log P: 1.4151862
• 摩尔折射率: 95.1 cm^3
• 极化性: 35.830894 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.78
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2