3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide

• ChemBase编号: 746375
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H21N3O4/c1-24-14-8-11-4-2-3-10(11)7-12(14)9-18-15(21)6-5-13-16(22)20-17(23)19-13/h7-8,13H,2-6,9H2,1H3,(H,18,21)(H2,19,20,22,23)
• InChIKey: CFPWGJAPFKJIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.7565824
• LogD (pH = 7.4): 0.7541209
• Log P: 0.7566139
• 摩尔折射率: 87.0063 cm^3
• 极化性: 33.33434 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.6348
• 质子受体: 4
• 质子供体: 3