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

• ChemBase编号: 714742
• 分子式: C18H25ClN4S
• 平均质量: 364.9359
• 单一同位素质量: 364.1488455
• SMILES: n1c(sc(c1Cl)CN1CCN(c2c(C)cccc2)CCC1)N(C)C
• Canonical SMILES: CN(c1sc(c(n1)Cl)CN1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C18H25ClN4S/c1-14-7-4-5-8-15(14)23-10-6-9-22(11-12-23)13-16-17(19)20-18(24-16)21(2)3/h4-5,7-8H,6,9-13H2,1-3H3
• InChIKey: VBASXPHAMKAWLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.6340113
• 摩尔折射率: 105.8164 cm^3
• 极化性: 39.211823 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5163934
• LogD (pH = 7.4): 4.2017097

Provided by Chembridge

• Log P: 2.95
• LOG S: -3.37
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0