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

• ChemBase编号: 722727
• 分子式: C13H23N5O3
• 平均质量: 297.35342
• 单一同位素质量: 297.18008962
• SMILES: n1nc(c[nH]1)CN1CC(CN(C(=O)COCCC)CC1)O
• Canonical SMILES: CCCOCC(=O)N1CCN(CC(C1)O)Cc1c[nH]nn1
• InChI: InChI=1S/C13H23N5O3/c1-2-5-21-10-13(20)18-4-3-17(8-12(19)9-18)7-11-6-14-16-15-11/h6,12,19H,2-5,7-10H2,1H3,(H,14,15,16)
• InChIKey: WLZUSIXURZLFDS-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]-2-propoxyethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-propoxyethanone
• 别名: 1-(propoxyacetyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.818695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3193533
• LogD (pH = 7.4): -0.955638
• Log P: -0.9316896
• 摩尔折射率: 78.1327 cm^3
• 极化性: 29.909603 Å^3
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.24
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 6