(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 361899
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(sc2c1CCCC2)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: c1ccc(nc1)CN(Cc1nc2c(s1)CCCC2)CC1CCCO1
• InChI: InChI=1S/C19H25N3OS/c1-2-9-18-17(8-1)21-19(24-18)14-22(13-16-7-5-11-23-16)12-15-6-3-4-10-20-15/h3-4,6,10,16H,1-2,5,7-9,11-14H2
• InChIKey: TUCGZAXFGLUDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: (pyridin-2-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6608515
• LogD (pH = 7.4): 3.1021829
• Log P: 3.112073
• 摩尔折射率: 96.3208 cm^3
• 极化性: 37.64803 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.78
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6