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

• ChemBase编号: 544282
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: c1(ncc(s1)CN(CCc1c(ncs1)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)CCc1scnc1C
• InChI: InChI=1S/C15H22N4OS2/c1-12-14(21-11-17-12)3-4-18(2)10-13-9-16-15(22-13)19-5-7-20-8-6-19/h9,11H,3-8,10H2,1-2H3
• InChIKey: WTMSOQRDEOCJDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54738575
• LogD (pH = 7.4): 1.2206943
• Log P: 2.215405
• 摩尔折射率: 91.6316 cm^3
• 极化性: 34.54707 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -0.93
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6