2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 544503
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(CC(=O)N2CCN(c3c(C)cccc3)CCC2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-14-7-4-5-8-17(14)21-9-6-10-22(12-11-21)19(23)13-18-15(2)20-16(3)24-18/h4-5,7-8H,6,9-13H2,1-3H3
• InChIKey: AJCKZWBHZPOVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.479883
• LogD (pH = 7.4): 2.6068153
• Log P: 2.6086917
• 摩尔折射率: 99.4611 cm^3
• 极化性: 37.488373 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3