N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

• ChemBase编号: 686195
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: C1(=O)N(CC(=O)N(Cc2cc3c(non3)cc2)C)CCN1C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CN1CCN(C1=O)C
• InChI: InChI=1S/C14H17N5O3/c1-17-5-6-19(14(17)21)9-13(20)18(2)8-10-3-4-11-12(7-10)16-22-15-11/h3-4,7H,5-6,8-9H2,1-2H3
• InChIKey: KMCXAEFUGZTGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.414837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44776592
• LogD (pH = 7.4): -0.44776592
• Log P: -0.44776592
• 摩尔折射率: 79.15 cm^3
• 极化性: 30.57061 Å^3
• 极化表面积: 82.78 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: 0
• Log P: 0.67
• LOG S: -1.98
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4