N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 473719
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O5/c1-10-13(17(23)21-18(24)20-10)7-15(22)19-8-11-6-12-4-3-5-14(25-2)16(12)26-9-11/h3-5,11H,6-9H2,1-2H3,(H,19,22)(H2,20,21,23,24)
• InChIKey: KFIKUHZQCZLWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.938004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08583469
• LogD (pH = 7.4): -0.08706111
• Log P: -0.08581898
• 摩尔折射率: 94.066 cm^3
• 极化性: 35.785507 Å^3
• 极化表面积: 105.76 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: 3
• Log P: 1.35
• LOG S: -2.97
• 极化表面积: 113.28 Å^2
• 可自由旋转的化学键: 5