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

• ChemBase编号: 435701
• 分子式: C12H17N3OS
• 平均质量: 251.34788
• 单一同位素质量: 251.10923318
• SMILES: n1c(cc(o1)CN(Cc1ncsc1)C)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(C)C)Cc1cscn1
• InChI: InChI=1S/C12H17N3OS/c1-9(2)12-4-11(16-14-12)6-15(3)5-10-7-17-8-13-10/h4,7-9H,5-6H2,1-3H3
• InChIKey: ZRVZCUGKAZESOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.59538
• LogD (pH = 7.4): 2.0292087
• Log P: 2.038819
• 摩尔折射率: 69.0119 cm^3
• 极化性: 26.186419 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.11
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5