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

• ChemBase编号: 783692
• 分子式: C25H27N3O4S2
• 平均质量: 497.62958
• 单一同位素质量: 497.14429836
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCSCC1)CN(Cc1ncsc1)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCSCC1)c1ccc2c(c1)OCO2)Cc1cscn1
• InChI: InChI=1S/C25H27N3O4S2/c1-27(13-21-15-34-16-26-21)12-20-10-18(19-3-5-23-24(11-19)32-17-31-23)2-4-22(20)30-14-25(29)28-6-8-33-9-7-28/h2-5,10-11,15-16H,6-9,12-14,17H2,1H3
• InChIKey: NOCXVLRCPOMGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)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-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.571026
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2365496
• LogD (pH = 7.4): 2.9480913
• Log P: 2.9717195
• 摩尔折射率: 134.3261 cm^3
• 极化性: 53.41161 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.88
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8