2-[6-hydroxy-4-(oxane-4-carbonyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide

• ChemBase编号: 782890
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)C2CCOCC2)CC(CN(c2cc(C(=O)N)ccn2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(c1)C(=O)N)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c18-16(23)13-1-4-19-15(9-13)20-5-6-21(11-14(22)10-20)17(24)12-2-7-25-8-3-12/h1,4,9,12,14,22H,2-3,5-8,10-11H2,(H2,18,23)
• InChIKey: FMRMVMKAWOPRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(oxane-4-carbonyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[6-hydroxy-4-(oxane-4-carbonyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• 别名: 2-[6-hydroxy-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,4-diazepan-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.760247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8887245
• LogD (pH = 7.4): -0.8274443
• Log P: -0.82660013
• 摩尔折射率: 92.7561 cm^3
• 极化性: 34.81094 Å^3
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.73
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 3