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

• ChemBase编号: 573080
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(cc2c(c1)CCC2)OC)C)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H23N3O4/c1-20-14(17(23)21(2)18(20)24)9-16(22)19-10-13-7-11-5-4-6-12(11)8-15(13)25-3/h7-8,14H,4-6,9-10H2,1-3H3,(H,19,22)
• InChIKey: OQOUBGQZRYWANV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91530484
• LogD (pH = 7.4): 0.9153048
• Log P: 0.91530484
• 摩尔折射率: 92.0447 cm^3
• 极化性: 35.16568 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5