2-(2,5-dioxoimidazolidin-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

• ChemBase编号: 745435
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H19N3O4/c1-23-13-6-11-4-2-3-10(11)5-12(13)7-17-14(20)9-19-15(21)8-18-16(19)22/h5-6H,2-4,7-9H2,1H3,(H,17,20)(H,18,22)
• InChIKey: NSALIHZBTZMMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.691324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24265948
• LogD (pH = 7.4): 0.2426378
• Log P: 0.24265975
• 摩尔折射率: 82.7033 cm^3
• 极化性: 31.504496 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.95
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5