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

• ChemBase编号: 532328
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: n1c(sc2c1CCCC2)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1nc2c(s1)CCCC2)CCn1cncc1
• InChI: InChI=1S/C14H20N4S/c1-17(8-9-18-7-6-15-11-18)10-14-16-12-4-2-3-5-13(12)19-14/h6-7,11H,2-5,8-10H2,1H3
• InChIKey: VTYOEFJEPZSQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-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): -0.19111785
• LogD (pH = 7.4): 1.7327856
• Log P: 2.0121384
• 摩尔折射率: 78.0731 cm^3
• 极化性: 29.798498 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.74
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5