3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 506518
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: N1(C(=O)C)CC(CN(CCC(=O)NCc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C15H23N3O4/c1-12(19)18-7-6-17(10-13(20)11-18)5-4-15(21)16-9-14-3-2-8-22-14/h2-3,8,13,20H,4-7,9-11H2,1H3,(H,16,21)
• InChIKey: NHXFGKYQVMFYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.7107935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7672668
• LogD (pH = 7.4): -2.0274317
• Log P: -1.4497023
• 摩尔折射率: 80.7783 cm^3
• 极化性: 31.346302 Å^3
• 极化表面积: 86.02 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: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -1.94
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5