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

• ChemBase编号: 729683
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C20H25N3O4/c1-4-18-22-12(2)16(20(25)23-18)9-19(24)21-10-13-7-14-5-6-15(26-3)8-17(14)27-11-13/h5-6,8,13H,4,7,9-11H2,1-3H3,(H,21,24)(H,22,23,25)
• InChIKey: MMDOCNDTLBOMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-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-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(2-ethyl-4-methyl-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: 9.187868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96083367
• LogD (pH = 7.4): 0.9547092
• Log P: 0.9609239
• 摩尔折射率: 102.0733 cm^3
• 极化性: 38.929855 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6