2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 409825
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCSCC1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCSCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O5S/c1-17-21(27-34-26-17)14-28(2)13-20-11-18(19-4-6-23-24(12-19)33-16-32-23)3-5-22(20)31-15-25(30)29-7-9-35-10-8-29/h3-6,11-12H,7-10,13-16H2,1-2H3
• InChIKey: GLKWIGOCTVYMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(thiomorpholin-4-yl)ethanone
• 别名: 1-{5-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-thiomorpholinyl)ethoxy]phenyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.571026
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3543743
• LogD (pH = 7.4): 2.0129666
• Log P: 2.033142
• 摩尔折射率: 134.0798 cm^3
• 极化性: 52.52356 Å^3
• 极化表面积: 90.16 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: 8
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.39
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 8