6-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-2-carboxamide

• ChemBase编号: 334144
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(c2nc(C(=O)N)ccc2)CC(CN(Cc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cccc(n1)C(=O)N)Cc1ccco1
• InChI: InChI=1S/C16H20N4O3/c17-16(22)14-4-1-5-15(18-14)20-7-6-19(9-12(21)10-20)11-13-3-2-8-23-13/h1-5,8,12,21H,6-7,9-11H2,(H2,17,22)
• InChIKey: PNLSUOJGOXEVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-2-carboxamide
• IUPAC传统名: 6-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-2-carboxamide
• 别名: 6-[4-(2-furylmethyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.052206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5274991
• LogD (pH = 7.4): 0.1898125
• Log P: 0.6960698
• 摩尔折射率: 86.3657 cm^3
• 极化性: 32.36978 Å^3
• 极化表面积: 95.83 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.9
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4