1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 616212
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: C1(C(=O)N2CC(CN(Cc3nc(no3)C)CC2)O)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC(C1)O)Cc1onc(n1)C
• InChI: InChI=1S/C15H24N4O4/c1-11-16-13(23-17-11)9-18-5-6-19(8-12(20)7-18)14(21)15(3-4-15)10-22-2/h12,20H,3-10H2,1-2H3
• InChIKey: PBFRJOXIOTYYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80752444
• LogD (pH = 7.4): -0.47585598
• Log P: -0.46946073
• 摩尔折射率: 83.8781 cm^3
• 极化性: 31.999012 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.09
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5