2-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase编号: 316770
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(onc2C)C)CCC1
• Canonical SMILES: Cc1noc(c1CN1CCCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H22N4OS/c1-13-15(14(2)23-20-13)12-21-8-5-9-22(11-10-21)18-19-16-6-3-4-7-17(16)24-18/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: CANYWDZACDXIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7217966
• LogD (pH = 7.4): 2.490499
• Log P: 3.232795
• 摩尔折射率: 97.7419 cm^3
• 极化性: 37.692493 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.82
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3