4-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 547502
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N1CCN(c3c(OC)cccc3)CC1)c2)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C20H22N4O4/c1-22-16-13-14(7-8-18(16)28-20(22)26)21-19(25)24-11-9-23(10-12-24)15-5-3-4-6-17(15)27-2/h3-8,13H,9-12H2,1-2H3,(H,21,25)
• InChIKey: ZWPNNJBZHDPQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methoxyphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.394482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1275527
• LogD (pH = 7.4): 2.127775
• Log P: 2.1277783
• 摩尔折射率: 105.725 cm^3
• 极化性: 39.24722 Å^3
• 极化表面积: 74.35 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.21
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3