N-benzyl-N-methyl-2-[({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amino)methyl]-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 482637
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: c1(ncc(s1)CNCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2)N1CCOCC1
• Canonical SMILES: CN(C1(CNCc2cnc(s2)N2CCOCC2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H32N4OS/c1-29(19-21-7-3-2-4-8-21)26(15-22-9-5-6-10-23(22)16-26)20-27-17-24-18-28-25(32-24)30-11-13-31-14-12-30/h2-10,18,27H,11-17,19-20H2,1H3
• InChIKey: QSOILJYIPXVEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-2-[({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amino)methyl]-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-benzyl-N-methyl-2-[({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amino)methyl]-1,3-dihydroinden-2-amine
• 别名: N-benzyl-N-methyl-2-[({[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}amino)methyl]-2-indanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1274953
• LogD (pH = 7.4): 2.6466444
• Log P: 4.6762967
• 摩尔折射率: 132.1436 cm^3
• 极化性: 50.814396 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.79
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 8