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

• ChemBase编号: 397726
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(sc2c1CCCC2)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H23N3OS/c1-20(15(12-21-2)13-7-5-6-10-18-13)11-17-19-14-8-3-4-9-16(14)22-17/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3
• InChIKey: KDVLPOOMWMAWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.457031
• LogD (pH = 7.4): 2.8502207
• Log P: 2.8584647
• 摩尔折射率: 88.8549 cm^3
• 极化性: 34.693127 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: 2.96
• LOG S: -1.74
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6