1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 646207
• 分子式: C14H24N6O3
• 平均质量: 324.37876
• 单一同位素质量: 324.19098866
• SMILES: N1(C(=O)CCN2OCCC2)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCN1CCCO1)Cc1c[nH]nn1
• InChI: InChI=1S/C14H24N6O3/c21-13-10-18(9-12-8-15-17-16-12)5-6-19(11-13)14(22)2-4-20-3-1-7-23-20/h8,13,21H,1-7,9-11H2,(H,15,16,17)
• InChIKey: DDYTTWYAGHRMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 1-(3-isoxazolidin-2-ylpropanoyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.818789
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.46759
• LogD (pH = 7.4): -2.0332277
• Log P: -2.0068874
• 摩尔折射率: 84.3837 cm^3
• 极化性: 32.555202 Å^3
• 极化表面积: 97.82 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: 7
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.21
• 极化表面积: 97.82 Å^2
• 可自由旋转的化学键: 5