2-[4-(dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 453225
• 分子式: C13H19N3O5
• 平均质量: 297.30706
• 单一同位素质量: 297.13247072
• SMILES: c1(C(=O)N2CC(CN(CC(=O)O)CC2)O)c(nc(o1)C)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1oc(nc1C)C)CC(=O)O
• InChI: InChI=1S/C13H19N3O5/c1-8-12(21-9(2)14-8)13(20)16-4-3-15(7-11(18)19)5-10(17)6-16/h10,17H,3-7H2,1-2H3,(H,18,19)
• InChIKey: JOJXWFSHVPJWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [4-(dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• 别名: {4-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.861948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.100518
• LogD (pH = 7.4): -5.1410584
• Log P: -4.012158
• 摩尔折射率: 72.6461 cm^3
• 极化性: 27.69892 Å^3
• 极化表面积: 107.11 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: 7
• 质子供体: 2
• Log P: -2.23
• LOG S: -2.84
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 3