methyl[1-(pyridin-2-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 315333
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: n1c(sc2c1CCCC2)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N3S/c1-12(13-7-5-6-10-17-13)19(2)11-16-18-14-8-3-4-9-15(14)20-16/h5-7,10,12H,3-4,8-9,11H2,1-2H3
• InChIKey: QKXQQGDUVHKWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-2-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: methyl[1-(pyridin-2-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: N-methyl-1-pyridin-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5633647
• LogD (pH = 7.4): 3.2408686
• Log P: 3.2622483
• 摩尔折射率: 82.56 cm^3
• 极化性: 32.15877 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -2.16
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4