3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]propanamide

• ChemBase编号: 530025
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: O=C(N[C@@H]([C@H](c1ccc(cc1)O)O)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H20FN3O3/c1-11(19(26)12-2-5-14(24)6-3-12)21-18(25)9-8-17-22-15-7-4-13(20)10-16(15)23-17/h2-7,10-11,19,24,26H,8-9H2,1H3,(H,21,25)(H,22,23)/t11-,19-/m1/s1
• InChIKey: ZBWNVRRQSKEMAO-NSPYISDASA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.469786
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7367872
• LogD (pH = 7.4): 1.9662886
• Log P: 1.9740148
• 摩尔折射率: 94.2126 cm^3
• 极化性: 37.374752 Å^3
• 极化表面积: 98.24 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: 4
• 质子供体: 4
• Log P: 1.6
• LOG S: -2.59
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6