2-[(2-{[2-(3-fluorophenyl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 335844
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: c1(C(=O)NCCc2cc(F)ccc2)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C17H17FN2O3/c18-13-5-3-4-12(10-13)8-9-19-17(23)14-6-1-2-7-15(14)20-11-16(21)22/h1-7,10,20H,8-9,11H2,(H,19,23)(H,21,22)
• InChIKey: BDCICYATNXFSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(3-fluorophenyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[2-(3-fluorophenyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[2-(3-fluorophenyl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.91
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 3
• Log P: 2.81

JChem

• 摩尔折射率: 85.8955 cm^3
• 极化性: 31.478792 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.9642024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2592995
• LogD (pH = 7.4): -0.3743838
• Log P: 2.8041599