6-chloro-N-(1,4-oxazepan-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide

• ChemBase编号: 542770
• 分子式: C11H15ClN4O3S2
• 平均质量: 350.8448
• 单一同位素质量: 350.02741004
• SMILES: c1(n2c(nc1Cl)scc2)S(=O)(=O)NCC1CNCCOC1
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)NCC1CNCCOC1)ccs2
• InChI: InChI=1S/C11H15ClN4O3S2/c12-9-10(16-2-4-20-11(16)15-9)21(17,18)14-6-8-5-13-1-3-19-7-8/h2,4,8,13-14H,1,3,5-7H2
• InChIKey: OGBAOQWNTXJCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(1,4-oxazepan-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• IUPAC传统名: 6-chloro-N-(1,4-oxazepan-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• 别名: 6-chloro-N-(1,4-oxazepan-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.632485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1418736
• LogD (pH = 7.4): -1.9569939
• Log P: -0.8864317
• 摩尔折射率: 92.0427 cm^3
• 极化性: 31.994507 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 1.16
• LOG S: -1.74
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3