6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 458116
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: N1(C(=O)CN(C(=O)Cn2ncnc2)CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C(=O)Cn1ncnc1
• InChI: InChI=1S/C19H24FN5O3/c1-14(2)25-8-17(28-11-15-3-5-16(20)6-4-15)7-23(9-19(25)27)18(26)10-24-13-21-12-22-24/h3-6,12-14,17H,7-11H2,1-2H3
• InChIKey: GFSUKXCQRLFSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(4-fluorophenyl)methoxy]-1-isopropyl-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.418133
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4329919
• LogD (pH = 7.4): 0.43319395
• Log P: 0.43319654
• 摩尔折射率: 112.277 cm^3
• 极化性: 38.245396 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.24
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5