[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 681264
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(c(onc1C)C)CN(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(Cc1c(C)onc1C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H21N3OS/c1-10-12(11(2)19-17-10)8-18(3)9-15-16-13-6-4-5-7-14(13)20-15/h4-9H2,1-3H3
• InChIKey: LFCXIZKFDLQQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.538019
• LogD (pH = 7.4): 2.4798658
• Log P: 2.5251615
• 摩尔折射率: 81.9284 cm^3
• 极化性: 30.73996 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.48
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4