2-[(2-hydroxyethyl)(methyl)amino]-2-(4-{[(propan-2-yl)carbamoyl]amino}phenyl)acetic acid

• ChemBase编号: 485725
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: C(=O)(Nc1ccc(C(C(=O)O)N(CCO)C)cc1)NC(C)C
• Canonical SMILES: OCCN(C(c1ccc(cc1)NC(=O)NC(C)C)C(=O)O)C
• InChI: InChI=1S/C15H23N3O4/c1-10(2)16-15(22)17-12-6-4-11(5-7-12)13(14(20)21)18(3)8-9-19/h4-7,10,13,19H,8-9H2,1-3H3,(H,20,21)(H2,16,17,22)
• InChIKey: PHXKRXNLEHZZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)(methyl)amino]-2-(4-{[(propan-2-yl)carbamoyl]amino}phenyl)acetic acid
• IUPAC传统名: [(2-hydroxyethyl)(methyl)amino]({4-[(isopropylcarbamoyl)amino]phenyl})acetic acid
• 别名: [(2-hydroxyethyl)(methyl)amino](4-{[(isopropylamino)carbonyl]amino}phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1099765
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.9139907
• LogD (pH = 7.4): -1.921707
• Log P: -1.9139543
• 摩尔折射率: 84.3267 cm^3
• 极化性: 31.925356 Å^3
• 极化表面积: 101.9 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: 5
• 质子供体: 4
• Log P: 1.65
• LOG S: -4.94
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7