2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 832453
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-11-16(19(24)22-12(2)21-11)8-18(23)20-9-13-6-14-4-5-15(25-3)7-17(14)26-10-13/h4-5,7,13H,6,8-10H2,1-3H3,(H,20,23)(H,21,22,24)
• InChIKey: SNPMIFGMJGMHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26030254
• LogD (pH = 7.4): 0.2545757
• Log P: 0.26038805
• 摩尔折射率: 97.4464 cm^3
• 极化性: 37.09428 Å^3
• 极化表面积: 89.02 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: 1.26
• LOG S: -2.88
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5