N-cyclopropyl-1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]piperazine-2-carboxamide

• ChemBase编号: 624774
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C18H22N4O4/c23-16-10-26-15-4-1-11(7-13(15)21-16)8-17(24)22-6-5-19-9-14(22)18(25)20-12-2-3-12/h1,4,7,12,14,19H,2-3,5-6,8-10H2,(H,20,25)(H,21,23)
• InChIKey: LOJYRVDVJJWTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.5938015
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5037253
• LogD (pH = 7.4): -1.0976156
• Log P: -0.93091905
• 摩尔折射率: 94.2637 cm^3
• 极化性: 36.11888 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: 5
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.21
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4