1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 384236
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(CN(Cc2cn(nc2)C)CC1)O
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCN(CC(C1)O)Cc1cnn(c1)C
• InChI: InChI=1S/C16H23N5O4/c1-11-14(10-22)15(18-25-11)16(24)21-4-3-20(8-13(23)9-21)7-12-5-17-19(2)6-12/h5-6,13,22-23H,3-4,7-10H2,1-2H3
• InChIKey: BFDJOTQHXDEKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.580413
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2022943
• LogD (pH = 7.4): -1.2267202
• Log P: -1.1770366
• 摩尔折射率: 103.494 cm^3
• 极化性: 34.126778 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -3.62
• LOG S: 0.03
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 4