2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 603119
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: N1(C(=O)COCc2nc3c([nH]2)ccc(c3)F)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C19H18FN3O3/c20-13-5-6-15-16(7-13)22-18(21-15)10-26-11-19(25)23-8-12-3-1-2-4-14(12)17(24)9-23/h1-7,17,24H,8-11H2,(H,21,22)
• InChIKey: UKIIGMVXZMFYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 2-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 11.261974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2418181
• LogD (pH = 7.4): 1.3138471
• Log P: 1.3149074
• 摩尔折射率: 92.9089 cm^3
• 极化性: 36.73341 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.64
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4