6-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 500453
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: c12n(nc(s1)C)cc(n2)CCNCC1(O)CNCCOC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNCC1(O)CNCCOC1
• InChI: InChI=1S/C13H21N5O2S/c1-10-17-18-6-11(16-12(18)21-10)2-3-14-7-13(19)8-15-4-5-20-9-13/h6,14-15,19H,2-5,7-9H2,1H3
• InChIKey: YOMGGYCSOVGDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-({[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.302413
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.5876465
• LogD (pH = 7.4): -2.957326
• Log P: -0.50687474
• 摩尔折射率: 101.126 cm^3
• 极化性: 31.21592 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.17
• LOG S: 0.39
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5