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

• ChemBase编号: 653737
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(ncc(s1)CN(Cc1cc(no1)C(C)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C16H24N4O2S/c1-12(2)15-8-13(22-18-15)10-19(3)11-14-9-17-16(23-14)20-4-6-21-7-5-20/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: GXRKKPJWPJLVQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2788085
• LogD (pH = 7.4): 2.5513444
• Log P: 2.6635802
• 摩尔折射率: 92.2946 cm^3
• 极化性: 34.67425 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.15
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6