6-chloro-2-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase编号: 443908
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCN(C(=O)c2ncoc2C)CCC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H17ClN4O2S/c1-11-15(19-10-24-11)16(23)21-5-2-6-22(8-7-21)17-20-13-4-3-12(18)9-14(13)25-17/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: VIEIRCDPFZDRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC传统名: 6-chloro-2-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• 别名: 6-chloro-2-{4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-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): 3.0248663
• LogD (pH = 7.4): 3.0252564
• Log P: 3.0252614
• 摩尔折射率: 97.1797 cm^3
• 极化性: 37.336605 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2