2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 763755
• 分子式: C25H29N3O2S2
• 平均质量: 467.64666
• 单一同位素质量: 467.17011918
• SMILES: c1(CN(C(c2nccs2)C)C)cc(ccc1OCC(=O)N1CCSCC1)c1ccccc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cc(ccc1OCC(=O)N1CCSCC1)c1ccccc1
• InChI: InChI=1S/C25H29N3O2S2/c1-19(25-26-10-13-32-25)27(2)17-22-16-21(20-6-4-3-5-7-20)8-9-23(22)30-18-24(29)28-11-14-31-15-12-28/h3-10,13,16,19H,11-12,14-15,17-18H2,1-2H3
• InChIKey: LVACEHNXUGVADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(thiomorpholin-4-yl)ethanone
• 别名: N-methyl-N-({4-[2-oxo-2-(4-thiomorpholinyl)ethoxy]-3-biphenylyl}methyl)-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.571026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.843471
• LogD (pH = 7.4): 3.8542411
• Log P: 3.9089448
• 摩尔折射率: 132.9023 cm^3
• 极化性: 52.802265 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8