3-{[(benzylamino)(phenyl)methyl](hydroxy)phosphoryl}propanoic acid

• ChemBase编号: 190116
• 分子式: C17H20NO4P
• 平均质量: 333.318761
• 单一同位素质量: 333.11299476
• SMILES: P(=O)(C(NCc1ccccc1)c1ccccc1)(CCC(=O)O)O
• Canonical SMILES: OC(=O)CCP(=O)(C(c1ccccc1)NCc1ccccc1)O
• InChI: InChI=1S/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22)
• InChIKey: PCJXXQULYWFRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(benzylamino)(phenyl)methyl](hydroxy)phosphoryl}propanoic acid
• IUPAC传统名: 3-[(benzylamino)(phenyl)methyl(hydroxy)phosphoryl]propanoic acid

登记号

• PubChem SID: 164246026
• PubChem CID: 3460999

理论计算性质

• Acid pKa: -0.4812559
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.049367726
• LogD (pH = 7.4): -1.9428964
• Log P: 0.9006174
• 摩尔折射率: 88.3315 cm^3
• 极化性: 34.88872 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds