N-(5-acetyl-2-ethoxyphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 447168
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)NC)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCNC(=O)C1CC(=O)NC)C(=O)C
• InChI: InChI=1S/C18H24N4O5/c1-4-27-15-6-5-12(11(2)23)9-13(15)21-18(26)22-8-7-20-17(25)14(22)10-16(24)19-3/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,19,24)(H,20,25)(H,21,26)
• InChIKey: HRHSBJIDHNVUHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6533985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.85157573
• LogD (pH = 7.4): -0.8515984
• Log P: -0.85157543
• 摩尔折射率: 99.0884 cm^3
• 极化性: 37.27849 Å^3
• 极化表面积: 116.84 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: 5
• 质子供体: 3
• Log P: -1.18
• LOG S: -2.25
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 6