1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one

• ChemBase编号: 756506
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: N1(C(=O)Cn2cnnc2)CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1cnnc1)C1CCOCC1
• InChI: InChI=1S/C14H23N5O3/c20-13-7-18(12-1-5-22-6-2-12)3-4-19(8-13)14(21)9-17-10-15-16-11-17/h10-13,20H,1-9H2
• InChIKey: XPJFWKIXTAQCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-4-yl)ethanone
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-4-(4H-1,2,4-triazol-4-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.3532553
• LogD (pH = 7.4): -3.5852785
• Log P: -2.5856361
• 摩尔折射率: 82.314 cm^3
• 极化性: 31.031204 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.71
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3