1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 606942
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(cc(no1)CN1CC(CN(C2CCOCC2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H27N3O3/c21-16-11-19(10-14-9-17(23-18-14)13-1-2-13)5-6-20(12-16)15-3-7-22-8-4-15/h9,13,15-16,21H,1-8,10-12H2
• InChIKey: IQJBFHYEDRWADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepan-6-ol
• 别名: 1-[(5-cyclopropylisoxazol-3-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.093458
• LogD (pH = 7.4): -1.5517166
• Log P: 0.16196124
• 摩尔折射率: 88.3517 cm^3
• 极化性: 34.20998 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.94
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 4