N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 381201
• 分子式: C24H20FN5O3
• 平均质量: 445.4457032
• 单一同位素质量: 445.15501775
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C24H20FN5O3/c1-30(10-8-23-27-19-6-5-16(25)11-20(19)28-23)24(31)21-12-17(33-29-21)14-32-22-4-2-3-15-13-26-9-7-18(15)22/h2-7,9,11-13H,8,10,14H2,1H3,(H,27,28)
• InChIKey: OHDPWKHDIROIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-5-[(5-isoquinolinyloxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4718614
• LogD (pH = 7.4): 2.7393754
• Log P: 2.7438538
• 摩尔折射率: 119.0123 cm^3
• 极化性: 46.957443 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.8
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7