2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide

• ChemBase编号: 699489
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C19H23N3OS/c23-18(12-15-7-6-14-4-1-2-5-17(14)15)20-10-8-16-13-24-19-21-9-3-11-22(16)19/h1-2,4-5,13,15H,3,6-12H2,(H,20,23)
• InChIKey: IRULRVRRCIGICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.819654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62526035
• LogD (pH = 7.4): 1.8764229
• Log P: 1.9926349
• 摩尔折射率: 100.5164 cm^3
• 极化性: 37.92139 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.29
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5