2-(2,5-dioxoimidazolidin-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 847996
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H19N3O5/c1-23-12-4-2-3-11-5-10(9-24-15(11)12)6-17-13(20)8-19-14(21)7-18-16(19)22/h2-4,10H,5-9H2,1H3,(H,17,20)(H,18,22)
• InChIKey: YLBIPLBXERFTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.807462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7010394
• LogD (pH = 7.4): -0.701056
• Log P: -0.7010392
• 摩尔折射率: 83.6815 cm^3
• 极化性: 32.37881 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.73
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5