N-cyclopropyl-2-(2,5-dioxoimidazolidin-1-yl)-N-(1H-indol-5-ylmethyl)acetamide

• ChemBase编号: 444326
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18N4O3/c22-15-8-19-17(24)21(15)10-16(23)20(13-2-3-13)9-11-1-4-14-12(7-11)5-6-18-14/h1,4-7,13,18H,2-3,8-10H2,(H,19,24)
• InChIKey: QNJWSIAJBWJJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2,5-dioxoimidazolidin-1-yl)-N-(1H-indol-5-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(2,5-dioxoimidazolidin-1-yl)-N-(1H-indol-5-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(2,5-dioxo-1-imidazolidinyl)-N-(1H-indol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.243452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.180648
• LogD (pH = 7.4): 0.18064192
• Log P: 0.18064807
• 摩尔折射率: 86.5533 cm^3
• 极化性: 34.276546 Å^3
• 极化表面积: 85.51 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: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.93
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5