2-[(3-{ethyl[2-(4-fluorophenoxy)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 505058
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)N(CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NCC(=O)O)CCOc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O4/c1-2-22(10-11-26-17-8-6-15(20)7-9-17)19(25)14-4-3-5-16(12-14)21-13-18(23)24/h3-9,12,21H,2,10-11,13H2,1H3,(H,23,24)
• InChIKey: AELICBYRGJLLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{ethyl[2-(4-fluorophenoxy)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{ethyl[2-(4-fluorophenoxy)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({ethyl[2-(4-fluorophenoxy)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.361847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.62790376
• LogD (pH = 7.4): -0.8859996
• Log P: 1.668464
• 摩尔折射率: 96.7254 cm^3
• 极化性: 35.85555 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.55
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9