4-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 457799
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C15H24N4O4/c20-15(21)14-12(8-16-17-14)9-19-2-1-5-23-13(11-19)10-18-3-6-22-7-4-18/h8,13H,1-7,9-11H2,(H,16,17)(H,20,21)
• InChIKey: LORNRGTXHLKTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: -0.35
• LOG S: -1.27

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.7871203
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9588113
• LogD (pH = 7.4): -2.8341463
• Log P: -2.8001418
• 摩尔折射率: 85.876 cm^3
• 极化性: 32.781403 Å^3
• 极化表面积: 90.92 Å^2