1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 706431
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H25FN4O2/c21-15-5-6-16-17(13-15)23-18(22-16)7-8-19(26)24-9-2-10-25(12-11-24)20(27)14-3-1-4-14/h5-6,13-14H,1-4,7-12H2,(H,22,23)
• InChIKey: SHIDBNJLNQEMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 2-{3-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1117007
• LogD (pH = 7.4): 1.3448032
• Log P: 1.3488815
• 摩尔折射率: 99.3214 cm^3
• 极化性: 39.20878 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4