methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 659653
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(noc2c1CCCC2)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1nccs1
• InChI: InChI=1S/C13H17N3OS/c1-16(9-13-14-6-7-18-13)8-11-10-4-2-3-5-12(10)17-15-11/h6-7H,2-5,8-9H2,1H3
• InChIKey: DFQLPOAKQJWOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8298811
• LogD (pH = 7.4): 2.0301824
• Log P: 2.03344
• 摩尔折射率: 72.1822 cm^3
• 极化性: 27.23067 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: 2.72
• LOG S: -2.44
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4