N-(3-carbamoyl-4-fluorophenyl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 605199
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C18H23FN4O3/c19-15-6-5-13(11-14(15)16(20)24)21-18(26)23-8-2-7-22(9-10-23)17(25)12-3-1-4-12/h5-6,11-12H,1-4,7-10H2,(H2,20,24)(H,21,26)
• InChIKey: KQXZDDIPICHNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-fluorophenyl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-fluorophenyl)-4-cyclobutanecarbonyl-1,4-diazepane-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-fluorophenyl]-4-(cyclobutylcarbonyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.427742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6764431
• LogD (pH = 7.4): 0.6764463
• Log P: 0.6764436
• 摩尔折射率: 95.8728 cm^3
• 极化性: 35.27785 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.17
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3