(2H-1,3-benzodioxol-5-ylmethyl)[3-(methylsulfanyl)butyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 390541
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c12c(OCO1)ccc(c2)CN(Cc1cnccc1)CCC(SC)C
• Canonical SMILES: CSC(CCN(Cc1cccnc1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N2O2S/c1-15(24-2)7-9-21(13-17-4-3-8-20-11-17)12-16-5-6-18-19(10-16)23-14-22-18/h3-6,8,10-11,15H,7,9,12-14H2,1-2H3
• InChIKey: VOTGOVIWGYGPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[3-(methylsulfanyl)butyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[3-(methylsulfanyl)butyl](pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[3-(methylthio)butyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73424476
• LogD (pH = 7.4): 2.5088792
• Log P: 3.36571
• 摩尔折射率: 99.1286 cm^3
• 极化性: 38.963085 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.23
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8