4-(2,5-dimethylphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)piperazine-1-carboxamide

• ChemBase编号: 595688
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1CCN(c3c(ccc(c3)C)C)CC1)cc2)C
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)oc(=O)n2C)C
• InChI: InChI=1S/C21H24N4O3/c1-14-4-5-15(2)18(12-14)24-8-10-25(11-9-24)20(26)22-16-6-7-17-19(13-16)28-21(27)23(17)3/h4-7,12-13H,8-11H2,1-3H3,(H,22,26)
• InChIKey: NELLGNSFQFIABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2,5-dimethylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxamide
• 别名: 4-(2,5-dimethylphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.027621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3044543
• LogD (pH = 7.4): 3.3121917
• Log P: 3.3122923
• 摩尔折射率: 109.3442 cm^3
• 极化性: 40.23282 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.97
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 2