(2S)-2-[(8-fluoroquinolin-2-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 609580
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: n1c(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)ccc2c1c(F)ccc2
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc2c(n1)c(F)ccc2)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H16FN3O3/c20-14-3-1-2-12-6-9-15(22-17(12)14)19(26)23-16(18(21)25)10-11-4-7-13(24)8-5-11/h1-9,16,24H,10H2,(H2,21,25)(H,23,26)/t16-/m0/s1
• InChIKey: HVQBMJHSABURID-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(8-fluoroquinolin-2-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[(8-fluoroquinolin-2-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(1S)-2-amino-1-(4-hydroxybenzyl)-2-oxoethyl]-8-fluoroquinoline-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.503955
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3262923
• LogD (pH = 7.4): 2.32295
• Log P: 2.3263352
• 摩尔折射率: 92.7994 cm^3
• 极化性: 36.38304 Å^3
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -2.77
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5