N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylthian-4-amine

• ChemBase编号: 471126
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: c12c(OCCO2)ccc(CN(C2CCSCC2)C)c1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H21NO2S/c1-16(13-4-8-19-9-5-13)11-12-2-3-14-15(10-12)18-7-6-17-14/h2-3,10,13H,4-9,11H2,1H3
• InChIKey: PTZWICCHVJOESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylthian-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylthian-4-amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl(tetrahydro-2H-thiopyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.033467
• LogD (pH = 7.4): 0.41573322
• Log P: 2.2804353
• 摩尔折射率: 80.0112 cm^3
• 极化性: 31.381226 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.56
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3