(2H-1,3-benzodioxol-4-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 389613
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(nc(sc1C)C)C(N(Cc1c2OCOc2ccc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cccc2c1OCO2
• InChI: InChI=1S/C16H20N2O2S/c1-10(15-11(2)21-12(3)17-15)18(4)8-13-6-5-7-14-16(13)20-9-19-14/h5-7,10H,8-9H2,1-4H3
• InChIKey: RQZXMSWCXFLGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: (1,3-benzodioxol-4-ylmethyl)[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2897089
• LogD (pH = 7.4): 3.2874959
• Log P: 3.3403037
• 摩尔折射率: 83.6573 cm^3
• 极化性: 32.570927 Å^3
• 极化表面积: 34.59 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: 2.91
• LOG S: -2.9
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4