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

• ChemBase编号: 535003
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H19N3O5/c1-24-13-3-2-12-6-11(10-25-14(12)7-13)8-18-16(22)9-20-5-4-15(21)19-17(20)23/h2-5,7,11H,6,8-10H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: MFAMAEGBJHIOOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.106134035
• LogD (pH = 7.4): -0.10803715
• Log P: -0.106109716
• 摩尔折射率: 88.6047 cm^3
• 极化性: 33.95507 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: -0.01
• LOG S: -3.02
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5