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

• ChemBase编号: 792092
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: c1(ncc(s1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H21FN4OS/c1-22(11-15-9-13-8-14(19)2-3-17(13)21-15)12-16-10-20-18(25-16)23-4-6-24-7-5-23/h2-3,8-10,21H,4-7,11-12H2,1H3
• InChIKey: AZGDFFVMNGWBRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.733429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.102797
• LogD (pH = 7.4): 2.76841
• Log P: 3.1656063
• 摩尔折射率: 98.3626 cm^3
• 极化性: 38.063854 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: 1.45
• LOG S: -2.06
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5