4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 482969
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(c(nns1)C(C)C)CN1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CC(c1nnsc1CN1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C16H28N4O2S/c1-13(2)15-14(23-18-17-15)9-20-7-8-22-12-16(21,11-20)10-19-5-3-4-6-19/h13,21H,3-12H2,1-2H3
• InChIKey: UCPLJZNQNZJETI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.283839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1779604
• LogD (pH = 7.4): -0.63942564
• Log P: 1.5100873
• 摩尔折射率: 92.9624 cm^3
• 极化性: 35.889053 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.85
• LOG S: -0.78
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5