2-(4-{[methyl(thian-4-yl)amino]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 708729
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)COc2ccc(CN(C3CCSCC3)C)cc2)CCCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C19H28N2O2S/c1-20(17-8-12-24-13-9-17)14-16-4-6-18(7-5-16)23-15-19(22)21-10-2-3-11-21/h4-7,17H,2-3,8-15H2,1H3
• InChIKey: GEGWCEQBKFDBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(thian-4-yl)amino]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[methyl(thian-4-yl)amino]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: N-methyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2417872
• LogD (pH = 7.4): 0.071194656
• Log P: 2.1338217
• 摩尔折射率: 100.7582 cm^3
• 极化性: 39.279522 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6