N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 589188
• 分子式: C24H27N3OS
• 平均质量: 405.55568
• 单一同位素质量: 405.1874835
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C24H27N3OS/c1-17-22(29-18(2)26-17)23(28)25-16-24(13-20-11-7-8-12-21(20)14-24)27(3)15-19-9-5-4-6-10-19/h4-12H,13-16H2,1-3H3,(H,25,28)
• InChIKey: QBKZBORLBBTTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.926476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6622588
• LogD (pH = 7.4): 2.246593
• Log P: 3.8729055
• 摩尔折射率: 118.9265 cm^3
• 极化性: 45.50331 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.77
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6