(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 460003
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1c(scc1)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)OCO2)Cc1nccs1
• InChI: InChI=1S/C18H17N3O2S/c1-2-15(9-19-5-1)11-21(12-18-20-6-7-24-18)10-14-3-4-16-17(8-14)23-13-22-16/h1-9H,10-13H2
• InChIKey: ZUFYJHZNTVBSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9450926
• LogD (pH = 7.4): 2.4871387
• Log P: 2.5011091
• 摩尔折射率: 91.9713 cm^3
• 极化性: 35.903004 Å^3
• 极化表面积: 47.48 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: 1.82
• LOG S: -0.93
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6