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

• ChemBase编号: 770458
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCCn1cncc1)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)NCCn1ccnc1
• InChI: InChI=1S/C20H22N6O2/c1-24-11-15(23-14-24)5-8-26-12-18-16(3-2-4-17(18)20(26)28)19(27)22-7-10-25-9-6-21-13-25/h2-4,6,9,11,13-14H,5,7-8,10,12H2,1H3,(H,22,27)
• InChIKey: ALWMSAALRORPFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1015501
• LogD (pH = 7.4): 0.046867058
• Log P: 0.1518726
• 摩尔折射率: 106.0413 cm^3
• 极化性: 39.072235 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.21
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7