N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 368714
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C(=O)(N1C(C(=O)NCC1)C)Nc1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCNC(=O)C1C)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N4O4/c1-10-15(22)18-7-8-21(10)17(24)20-13-9-11(3-6-14(13)25-2)16(23)19-12-4-5-12/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,18,22)(H,19,23)(H,20,24)
• InChIKey: BVGNDZOAHADCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-{5-[(cyclopropylamino)carbonyl]-2-methoxyphenyl}-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.638055
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0010720376
• LogD (pH = 7.4): -0.001095358
• Log P: -0.0010715286
• 摩尔折射率: 92.369 cm^3
• 极化性: 34.42253 Å^3
• 极化表面积: 99.77 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: 3
• Log P: -1.21
• LOG S: -2.0
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4