2-[4-chloro-2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 550691
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: c1(c(OCC(=O)N)ccc(c1)Cl)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(CCc1scnc1C)Cc1cc(Cl)ccc1OCC(=O)N
• InChI: InChI=1S/C16H20ClN3O2S/c1-11-15(23-10-19-11)5-6-20(2)8-12-7-13(17)3-4-14(12)22-9-16(18)21/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,21)
• InChIKey: WBSPDYOZAZATSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[4-chloro-2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]acetamide
• 别名: 2-[4-chloro-2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.7348385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6307992
• LogD (pH = 7.4): 1.1426549
• Log P: 1.9677933
• 摩尔折射率: 92.8375 cm^3
• 极化性: 35.733337 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8