1-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 547353
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1c(noc1CN1CC(CN(C(=O)CNC)CC1)O)C1CC1
• Canonical SMILES: CNCC(=O)N1CCN(CC(C1)O)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C14H23N5O3/c1-15-6-13(21)19-5-4-18(7-11(20)8-19)9-12-16-14(17-22-12)10-2-3-10/h10-11,15,20H,2-9H2,1H3
• InChIKey: QBWSHCNNUQZNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(methylamino)ethanone
• 别名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(N-methylglycyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2533197
• LogD (pH = 7.4): -2.321197
• Log P: -0.88920784
• 摩尔折射率: 80.9855 cm^3
• 极化性: 30.961664 Å^3
• 极化表面积: 94.73 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: 2
• Log P: -1.47
• LOG S: -1.51
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 5