4-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 327536
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(CN3CCCC3)(O)COCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H23N5O3/c23-16(13-3-4-14-15(9-13)19-20-18-14)22-7-8-25-12-17(24,11-22)10-21-5-1-2-6-21/h3-4,9,24H,1-2,5-8,10-12H2,(H,18,19,20)
• InChIKey: GGDZLJCLRKSRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.144077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1142879
• LogD (pH = 7.4): -1.5922513
• Log P: -1.0047115
• 摩尔折射率: 93.4166 cm^3
• 极化性: 36.41657 Å^3

Provided by Chembridge

• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.17