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

• ChemBase编号: 748612
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCC1=CCCCC1)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C22H26N4O2/c1-25-13-17(24-15-25)10-11-26-14-20-18(8-5-9-19(20)22(26)28)21(27)23-12-16-6-3-2-4-7-16/h5-6,8-9,13,15H,2-4,7,10-12,14H2,1H3,(H,23,27)
• InChIKey: BGIWVMIUONXLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.309903
• LogD (pH = 7.4): 1.9939839
• Log P: 2.031603
• 摩尔折射率: 110.6188 cm^3
• 极化性: 40.874386 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6