N-(3-chlorophenyl)-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide

• ChemBase编号: 375870
• 分子式: C27H26ClN3O2S
• 平均质量: 492.03224
• 单一同位素质量: 491.14342577
• SMILES: c1(CN(C(c2nccs2)C)C)cc(ccc1OCC(=O)Nc1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)COc1ccc(cc1CN(C(c1nccs1)C)C)c1ccccc1
• InChI: InChI=1S/C27H26ClN3O2S/c1-19(27-29-13-14-34-27)31(2)17-22-15-21(20-7-4-3-5-8-20)11-12-25(22)33-18-26(32)30-24-10-6-9-23(28)16-24/h3-16,19H,17-18H2,1-2H3,(H,30,32)
• InChIKey: ZYMZUARACXLSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide
• IUPAC传统名: N-(3-chlorophenyl)-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide
• 别名: N-(3-chlorophenyl)-2-{[3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-biphenylyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 12.457011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8802514
• LogD (pH = 7.4): 5.891016
• Log P: 5.945723
• 摩尔折射率: 139.0087 cm^3
• 极化性: 54.54388 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.4
• LOG S: -5.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9