N-(5-acetamido-2-fluorophenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 429592
• 分子式: C16H20FN5O4
• 平均质量: 365.3595032
• 单一同位素质量: 365.14993237
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)NC)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C16H20FN5O4/c1-9(23)20-10-3-4-11(17)12(7-10)21-16(26)22-6-5-19-15(25)13(22)8-14(24)18-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,18,24)(H,19,25)(H,20,23)(H,21,26)
• InChIKey: QKWKLYRYRICDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.248925
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2279481
• LogD (pH = 7.4): -1.2280056
• Log P: -1.2279474
• 摩尔折射率: 92.5532 cm^3
• 极化性: 33.84068 Å^3
• 极化表面积: 119.64 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: 4
• 质子供体: 4
• Log P: -2.02
• LOG S: -1.45
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 4