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

• ChemBase编号: 647109
• 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(OCCC2)cc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C15H17N3O4/c19-13(9-18-14(20)8-17-15(18)21)16-7-10-3-4-12-11(6-10)2-1-5-22-12/h3-4,6H,1-2,5,7-9H2,(H,16,19)(H,17,21)
• InChIKey: JJMPTVGILCICTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.854358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2805688
• LogD (pH = 7.4): -0.2805837
• Log P: -0.28056863
• 摩尔折射率: 77.7327 cm^3
• 极化性: 29.751472 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: 0.11
• LOG S: -2.82
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4