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

• ChemBase编号: 573075
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H21N3O5/c1-21-17(23)13(9-20-18(21)24)6-16(22)19-8-11-5-12-3-4-14(25-2)7-15(12)26-10-11/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,19,22)(H,20,24)
• InChIKey: CASBAWMCGZNMRZ-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-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0642194
• LogD (pH = 7.4): -0.06451306
• Log P: -0.06421563
• 摩尔折射率: 93.1436 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: 1.19
• LOG S: -2.84
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5