N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 493327
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc2c(OCCC2)cc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H21N3O4/c1-19-13(16(22)20(2)17(19)23)9-15(21)18-10-11-5-6-14-12(8-11)4-3-7-24-14/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,18,21)
• InChIKey: CAEYCBVDYNMEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.172039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39207646
• LogD (pH = 7.4): 0.3920764
• Log P: 0.39207646
• 摩尔折射率: 87.0741 cm^3
• 极化性: 33.410225 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.16
• LOG S: -2.79
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4