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

• ChemBase编号: 542849
• 分子式: C13H23N5O3
• 平均质量: 297.35342
• 单一同位素质量: 297.18008962
• SMILES: N1(C(=O)CCOCC)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: CCOCCC(=O)N1CCN(CC(C1)O)Cc1c[nH]nn1
• InChI: InChI=1S/C13H23N5O3/c1-2-21-6-3-13(20)18-5-4-17(9-12(19)10-18)8-11-7-14-16-15-11/h7,12,19H,2-6,8-10H2,1H3,(H,14,15,16)
• InChIKey: IUENPMVSUUSERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-(3-ethoxypropanoyl)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6777362
• LogD (pH = 7.4): -1.2435375
• Log P: -1.2171992
• 摩尔折射率: 78.3081 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: -0.88
• LOG S: -1.93
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 6