N-methyl-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]pentanamide

• ChemBase编号: 820606
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)C(=O)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H23N3O2S/c1-14(18-20-10-12-25-18)21(2)17(23)9-5-6-11-22-13-15-7-3-4-8-16(15)19(22)24/h3-4,7-8,10,12,14H,5-6,9,11,13H2,1-2H3
• InChIKey: JHEZTAWHLVAYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]pentanamide
• IUPAC传统名: N-methyl-5-(1-oxo-3H-isoindol-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]pentanamide
• 别名: N-methyl-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]pentanamide

理论计算性质

JChem

• Acid pKa: 15.298712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.13613
• LogD (pH = 7.4): 2.1362956
• Log P: 2.1362975
• 摩尔折射率: 98.8819 cm^3
• 极化性: 37.593708 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7