N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 859548
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O5/c1-11-8-21(18(24)20-17(11)23)9-16(22)19-7-12-5-13-3-4-14(25-2)6-15(13)26-10-12/h3-4,6,8,12H,5,7,9-10H2,1-2H3,(H,19,22)(H,20,23,24)
• InChIKey: LYCSDAARLXPDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28942725
• LogD (pH = 7.4): 0.28836718
• Log P: 0.28944078
• 摩尔折射率: 92.9618 cm^3
• 极化性: 35.78404 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5