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

• ChemBase编号: 750019
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c1-3-17-21-12(2)15(19(24)22-17)10-18(23)20-11-16-14-7-5-4-6-13(14)8-9-25-16/h4-7,16H,3,8-11H2,1-2H3,(H,20,23)(H,21,22,24)
• InChIKey: JCECQLPXQOSLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.187868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1071982
• LogD (pH = 7.4): 1.1010739
• Log P: 1.1072886
• 摩尔折射率: 95.774 cm^3
• 极化性: 36.331593 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5