1-(2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 669701
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: c1(CN(Cc2occc2)CC#C)c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: C#CCN(Cc1ccccc1OCC(CN1CCSCC1)O)Cc1ccco1
• InChI: InChI=1S/C22H28N2O3S/c1-2-9-24(17-21-7-5-12-26-21)15-19-6-3-4-8-22(19)27-18-20(25)16-23-10-13-28-14-11-23/h1,3-8,12,20,25H,9-11,13-18H2
• InChIKey: IYPSTQCPBHQTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[(2-furylmethyl)(2-propyn-1-yl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8126164
• LogD (pH = 7.4): 1.9150673
• Log P: 2.5192425
• 摩尔折射率: 114.9893 cm^3
• 极化性: 44.463768 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -1.89
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 11