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

• ChemBase编号: 494532
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(nc(sc1C)C)C(N(Cc1c2c(non2)ccc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cccc2c1non2
• InChI: InChI=1S/C15H18N4OS/c1-9(14-10(2)21-11(3)16-14)19(4)8-12-6-5-7-13-15(12)18-20-17-13/h5-7,9H,8H2,1-4H3
• InChIKey: TXLZVJUTCDSMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: (2,1,3-benzoxadiazol-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): 1.21411
• LogD (pH = 7.4): 2.787248
• Log P: 3.067093
• 摩尔折射率: 83.9672 cm^3
• 极化性: 32.74518 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.97
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4