2-[(3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 450336
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)c1cc(NCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H18FN3O3/c1-23(11-16-9-13-7-14(20)5-6-17(13)22-16)19(26)12-3-2-4-15(8-12)21-10-18(24)25/h2-9,21-22H,10-11H2,1H3,(H,24,25)
• InChIKey: AVBPZHQIKJFVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.477388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.57414746
• LogD (pH = 7.4): -1.0309385
• Log P: 1.5009978
• 摩尔折射率: 97.0012 cm^3
• 极化性: 36.63792 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.61
• LOG S: -4.02
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6