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

• ChemBase编号: 358282
• 分子式: C18H25ClN4OS
• 平均质量: 380.9353
• 单一同位素质量: 380.14376012
• SMILES: n1c(sc(c1Cl)CN1C(CN(c2c(OC)cccc2)CC1)C)N(C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C18H25ClN4OS/c1-13-11-23(14-7-5-6-8-15(14)24-4)10-9-22(13)12-16-17(19)20-18(25-16)21(2)3/h5-8,13H,9-12H2,1-4H3
• InChIKey: JHWPVPZCAIFHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-N,N-dimethyl-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): 3.1858134
• LogD (pH = 7.4): 4.25533
• Log P: 4.319534
• 摩尔折射率: 106.7918 cm^3
• 极化性: 39.979946 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.29
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5