2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole

• ChemBase编号: 447636
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c(sc2c1cc(C(=O)N1CCN(c3c(C)cccc3)CCC1)cc2)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H23N3OS/c1-15-6-3-4-7-19(15)23-10-5-11-24(13-12-23)21(25)17-8-9-20-18(14-17)22-16(2)26-20/h3-4,6-9,14H,5,10-13H2,1-2H3
• InChIKey: WQLCFTYOWAUIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• 别名: 2-methyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzothiazole

理论计算性质

Provided by Chembridge

• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 106.8964 cm^3
• 极化性: 41.1983 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7192829
• LogD (pH = 7.4): 3.844299
• Log P: 3.84615