2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-3-yl}-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one

• ChemBase编号: 323086
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: c1(CN2C(CC(=O)N3CC=CC3)COCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCOCC1CC(=O)N1CC=CC1)F)F
• InChI: InChI=1S/C18H22F2N2O3/c1-24-16-5-4-15(19)18(20)14(16)11-22-8-9-25-12-13(22)10-17(23)21-6-2-3-7-21/h2-5,13H,6-12H2,1H3
• InChIKey: KMUKPSDMZYLHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-3-yl}-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-3-yl}-1-(2,5-dihydropyrrol-1-yl)ethanone
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3467566
• LogD (pH = 7.4): 1.5905472
• Log P: 1.5947381
• 摩尔折射率: 90.9906 cm^3
• 极化性: 34.243706 Å^3
• 极化表面积: 42.01 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: 1.24
• LOG S: -2.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5