2-{[3-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 628659
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C(=O)(NCC1(c2ccc(cc2)F)COCC1)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c21-16-6-4-15(5-7-16)20(8-9-27-13-20)12-23-19(26)14-2-1-3-17(10-14)22-11-18(24)25/h1-7,10,22H,8-9,11-13H2,(H,23,26)(H,24,25)
• InChIKey: FVFFZCWWATYFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({3-[({[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.3218858
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.07299761
• LogD (pH = 7.4): -1.4528643
• Log P: 1.0535395
• 摩尔折射率: 99.5595 cm^3
• 极化性: 36.98449 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.36
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7