1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 509904
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Cc2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1nc2c(s1)cccc2)Cc1nonc1C
• InChI: InChI=1S/C17H19N5O2S/c1-12-14(20-24-19-12)11-16(23)21-7-4-8-22(10-9-21)17-18-13-5-2-3-6-15(13)25-17/h2-3,5-6H,4,7-11H2,1H3
• InChIKey: RGYICCURHJYJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 2-{4-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9796852
• LogD (pH = 7.4): 1.9801391
• Log P: 1.9801449
• 摩尔折射率: 95.5293 cm^3
• 极化性: 36.61822 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.95
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3