N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 355880
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCCCO2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H19N3O5/c20-14(5-3-11-15(21)19-16(22)18-11)17-9-10-2-4-12-13(8-10)24-7-1-6-23-12/h2,4,8,11H,1,3,5-7,9H2,(H,17,20)(H2,18,19,21,22)
• InChIKey: JYMIDCMYSHXRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.634048
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.52033967
• LogD (pH = 7.4): -0.52280545
• Log P: -0.5203081
• 摩尔折射率: 83.4847 cm^3
• 极化性: 32.37651 Å^3
• 极化表面积: 105.76 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: 3
• Log P: -0.56
• LOG S: -2.46
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 5