N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 729581
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: [nH]1c(C(=O)NCC2CN(CCOC2)C)cccc1=O
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C13H19N3O3/c1-16-5-6-19-9-10(8-16)7-14-13(18)11-3-2-4-12(17)15-11/h2-4,10H,5-9H2,1H3,(H,14,18)(H,15,17)
• InChIKey: RLVJZSAVIDVZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.594474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7258644
• LogD (pH = 7.4): -1.9541435
• Log P: -1.2378627
• 摩尔折射率: 73.7205 cm^3
• 极化性: 27.401514 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -1.59
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3