N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 838604
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3O4/c19-13(8-18-14(20)7-17-15(18)21)16-6-10-5-11-3-1-2-4-12(11)22-9-10/h1-4,10H,5-9H2,(H,16,19)(H,17,21)
• InChIKey: CQBPJXNBMKYREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5433681
• LogD (pH = 7.4): -0.5433837
• Log P: -0.5433679
• 摩尔折射率: 77.2183 cm^3
• 极化性: 29.827124 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.66
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4