methyl[(3-methyl-1H-indol-2-yl)methyl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 711488
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(ncc(s1)CN(Cc1[nH]c2c(c1C)cccc2)C)N1CCOCC1
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H24N4OS/c1-14-16-5-3-4-6-17(16)21-18(14)13-22(2)12-15-11-20-19(25-15)23-7-9-24-10-8-23/h3-6,11,21H,7-10,12-13H2,1-2H3
• InChIKey: BBQXOTNQEIWTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-indol-2-yl)methyl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1H-indol-2-yl)methyl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-1H-indol-2-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3559092
• LogD (pH = 7.4): 3.0609398
• Log P: 3.536326
• 摩尔折射率: 103.1874 cm^3
• 极化性: 40.1733 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 1.77
• LOG S: -2.3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5