3-[4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 783954
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cnn(c1)CCC(=O)O)C
• InChI: InChI=1S/C15H26N4O3/c1-17(2)8-14-10-18(5-6-22-12-14)9-13-7-16-19(11-13)4-3-15(20)21/h7,11,14H,3-6,8-10,12H2,1-2H3,(H,20,21)
• InChIKey: CHDYAYAVYWGKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)pyrazol-1-yl]propanoic acid
• 别名: 3-[4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.609989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.63857
• LogD (pH = 7.4): -2.8504992
• Log P: -2.8349912
• 摩尔折射率: 95.9391 cm^3
• 极化性: 32.784317 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.57
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7