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

• ChemBase编号: 852871
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(nc(cs1)CNC(=O)CC1c2c(CC1)cccc2)N1CCCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H23N3OS/c23-18(11-15-8-7-14-5-1-2-6-17(14)15)20-12-16-13-24-19(21-16)22-9-3-4-10-22/h1-2,5-6,13,15H,3-4,7-12H2,(H,20,23)
• InChIKey: QXBAHNBGPNOYDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.33603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4714613
• LogD (pH = 7.4): 3.4718351
• Log P: 3.47184
• 摩尔折射率: 97.2148 cm^3
• 极化性: 36.914375 Å^3
• 极化表面积: 45.23 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: 1.96
• LOG S: -3.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5