[4-(5-methylpyrazine-2-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 386437
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C12H17N3O3/c1-9-4-14-11(5-13-9)12(17)15-2-3-18-8-10(6-15)7-16/h4-5,10,16H,2-3,6-8H2,1H3
• InChIKey: MLHIYTLVAXHDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-methylpyrazine-2-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(5-methylpyrazine-2-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(5-methylpyrazin-2-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5017042
• LogD (pH = 7.4): -1.5017028
• Log P: -1.5017028
• 摩尔折射率: 64.7597 cm^3
• 极化性: 24.848547 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.74
• LOG S: -0.86
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2