1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 717282
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CC(CN(c3ccncc3)CC2)O)c(C2CC2)ocn1
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C17H20N4O3/c22-14-9-20(13-3-5-18-6-4-13)7-8-21(10-14)17(23)15-16(12-1-2-12)24-11-19-15/h3-6,11-12,14,22H,1-2,7-10H2
• InChIKey: GTGBHCJDGFLVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.482603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87032187
• LogD (pH = 7.4): -0.7187213
• Log P: 0.11254301
• 摩尔折射率: 87.9645 cm^3
• 极化性: 32.864956 Å^3
• 极化表面积: 82.7 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.87
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3