4-chloro-N,N-dimethyl-5-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 700921
• 分子式: C17H20ClN5OS
• 平均质量: 377.8916
• 单一同位素质量: 377.10770897
• SMILES: n1c(sc(c1Cl)CN(Cc1nc(no1)c1cc(ccc1)C)C)N(C)C
• Canonical SMILES: CN(Cc1sc(nc1Cl)N(C)C)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C17H20ClN5OS/c1-11-6-5-7-12(8-11)16-19-14(24-21-16)10-23(4)9-13-15(18)20-17(25-13)22(2)3/h5-8H,9-10H2,1-4H3
• InChIKey: AHAVXIILJPKENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-[(methyl{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6534863
• LogD (pH = 7.4): 4.9725237
• Log P: 4.978573
• 摩尔折射率: 114.3692 cm^3
• 极化性: 38.685913 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.96
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6