3-[(2,5-dihydroxy-2-methylpentyl)carbamoyl]benzoic acid

• ChemBase编号: 857365
• 分子式: C14H19NO5
• 平均质量: 281.30436
• 单一同位素质量: 281.12632271
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)c1cccc(c1)C(=O)O)(O)C
• InChI: InChI=1S/C14H19NO5/c1-14(20,6-3-7-16)9-15-12(17)10-4-2-5-11(8-10)13(18)19/h2,4-5,8,16,20H,3,6-7,9H2,1H3,(H,15,17)(H,18,19)
• InChIKey: SSYBXMCUSZXXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,5-dihydroxy-2-methylpentyl)carbamoyl]benzoic acid
• IUPAC传统名: 3-[(2,5-dihydroxy-2-methylpentyl)carbamoyl]benzoic acid
• 别名: 3-{[(2,5-dihydroxy-2-methylpentyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.883418
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.3790852
• LogD (pH = 7.4): -2.9794774
• Log P: 0.2426072
• 摩尔折射率: 73.6923 cm^3
• 极化性: 27.852543 Å^3
• 极化表面积: 106.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 4
• Log P: 0.18
• LOG S: -1.41
• 极化表面积: 106.86 Å^2