4-cyclopentyl-N-(5-acetamido-2-fluorophenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 367267
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1F)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C19H27FN4O2/c1-14(25)21-15-7-8-17(20)18(13-15)22-19(26)24-10-4-9-23(11-12-24)16-5-2-3-6-16/h7-8,13,16H,2-6,9-12H2,1H3,(H,21,25)(H,22,26)
• InChIKey: MZNRYYLICUEQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-(5-acetamido-2-fluorophenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-(5-acetamido-2-fluorophenyl)-1,4-diazepane-1-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-4-cyclopentyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.30785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2083325
• LogD (pH = 7.4): 0.4074307
• Log P: 1.9669563
• 摩尔折射率: 101.7992 cm^3
• 极化性: 37.55534 Å^3
• 极化表面积: 64.68 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: 2.4
• LOG S: -3.89
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3