(1,4-dioxan-2-ylmethyl)(methyl)[(2-phenyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 571958
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(ncc(s1)CN(CC1OCCOC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc(s1)c1ccccc1)CC1OCCOC1
• InChI: InChI=1S/C16H20N2O2S/c1-18(10-14-12-19-7-8-20-14)11-15-9-17-16(21-15)13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-12H2,1H3
• InChIKey: BJRHDOHIWYNJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl)[(2-phenyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl)[(2-phenyl-1,3-thiazol-5-yl)methyl]amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[(2-phenyl-1,3-thiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26226452
• LogD (pH = 7.4): 1.989616
• Log P: 2.5249362
• 摩尔折射率: 94.483 cm^3
• 极化性: 33.448265 Å^3
• 极化表面积: 34.59 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: 2.76
• LOG S: -2.77
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5