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

• ChemBase编号: 841890
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(C(=O)N(C2)CCc2ncn(c2)C)cccc1C(=O)N(C1CCCCC1)C
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H28N4O2/c1-24-13-16(23-15-24)11-12-26-14-20-18(9-6-10-19(20)22(26)28)21(27)25(2)17-7-4-3-5-8-17/h6,9-10,13,15,17H,3-5,7-8,11-12,14H2,1-2H3
• InChIKey: GRVOOGQVMOMJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.902318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5461922
• LogD (pH = 7.4): 2.230273
• Log P: 2.2678924
• 摩尔折射率: 110.0117 cm^3
• 极化性: 41.117416 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5