N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 456089
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc(on2)C2CCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H19N5O4/c24-15-10-23(18(26)21-15)13-7-5-11(6-8-13)16(25)19-9-14-20-17(27-22-14)12-3-1-2-4-12/h5-8,12H,1-4,9-10H2,(H,19,25)(H,21,24,26)
• InChIKey: QVYQGBWCEDEVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3920388
• LogD (pH = 7.4): 1.3829341
• Log P: 1.3921562
• 摩尔折射率: 95.4768 cm^3
• 极化性: 35.441628 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.26
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5