2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 348756
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(cs1)CNC(=O)CC1NC(=O)c2c1cccc2)N1CCCC1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H20N4O2S/c23-16(9-15-13-5-1-2-6-14(13)17(24)21-15)19-10-12-11-25-18(20-12)22-7-3-4-8-22/h1-2,5-6,11,15H,3-4,7-10H2,(H,19,23)(H,21,24)
• InChIKey: JIHSPQRJTVJWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.167221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6527365
• LogD (pH = 7.4): 1.6531103
• Log P: 1.6531152
• 摩尔折射率: 96.5025 cm^3
• 极化性: 36.18191 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.61
• LOG S: -2.59
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5