2-[2-(dimethylamino)ethyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 570137
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(C(=O)N(C2)CCN(C)C)cccc1C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CN(CCN1Cc2c(C1=O)cccc2C(=O)N(C(c1nocc1)C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-13(17-8-11-26-20-17)22(4)18(24)14-6-5-7-15-16(14)12-23(19(15)25)10-9-21(2)3/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: RUKZHTORDNVIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: 2-[2-(dimethylamino)ethyl]-N-(1-isoxazol-3-ylethyl)-N-methyl-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.897987
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7755198
• LogD (pH = 7.4): -0.02005789
• Log P: 1.0783571
• 摩尔折射率: 100.4016 cm^3
• 极化性: 37.118324 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.14
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6