2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 544975
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(C(=O)N(C2)CCc2ncn(c2)C)cccc1C(=O)N1CCSCC1
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)N1CCSCC1
• InChI: InChI=1S/C19H22N4O2S/c1-21-11-14(20-13-21)5-6-23-12-17-15(3-2-4-16(17)19(23)25)18(24)22-7-9-26-10-8-22/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: JZTMRNRXFGZCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-4-(thiomorpholine-4-carbonyl)-3H-isoindol-1-one
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(thiomorpholin-4-ylcarbonyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.902076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.108080454
• LogD (pH = 7.4): 0.7921612
• Log P: 0.8297805
• 摩尔折射率: 104.3576 cm^3
• 极化性: 38.66966 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.21
• LOG S: -2.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4