1-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 846750
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(nnc(o1)C)CN(Cc1c(OCC(CN2CCSCC2)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(CN1CCSCC1)O)Cc1nnc(o1)C
• InChI: InChI=1S/C19H28N4O3S/c1-15-20-21-19(26-15)13-22(2)11-16-5-3-4-6-18(16)25-14-17(24)12-23-7-9-27-10-8-23/h3-6,17,24H,7-14H2,1-2H3
• InChIKey: MTKZIWFBIMSCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4150062
• LogD (pH = 7.4): -0.15542042
• Log P: 0.4085837
• 摩尔折射率: 109.7115 cm^3
• 极化性: 41.89845 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.8
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 9