methyl 2-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxylate

• ChemBase编号: 778388
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(c(NCC2CNCCOC2)nccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccnc1NCC1CNCCOC1
• InChI: InChI=1S/C13H19N3O3/c1-18-13(17)11-3-2-4-15-12(11)16-8-10-7-14-5-6-19-9-10/h2-4,10,14H,5-9H2,1H3,(H,15,16)
• InChIKey: KXXQSSXPIYGKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxylate
• 别名: methyl 2-[(1,4-oxazepan-6-ylmethyl)amino]nicotinate

理论计算性质

JChem

• Acid pKa: 17.686642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3393793
• LogD (pH = 7.4): -1.156548
• Log P: 0.947168
• 摩尔折射率: 72.79 cm^3
• 极化性: 27.558252 Å^3
• 极化表面积: 72.48 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: 1.47
• LOG S: -1.38
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5