N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 509425
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(=O)n(CC(=O)NCC2Cc3c(OC2)cccc3)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H17N3O3/c20-15(10-19-7-3-6-17-16(19)21)18-9-12-8-13-4-1-2-5-14(13)22-11-12/h1-7,12H,8-11H2,(H,18,20)
• InChIKey: YWTSPVXOIXATKK-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-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.138598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.260446
• LogD (pH = 7.4): 0.2604461
• Log P: 0.2604461
• 摩尔折射率: 81.251 cm^3
• 极化性: 30.887074 Å^3
• 极化表面积: 71.0 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: 0.49
• LOG S: -1.8
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4