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

• ChemBase编号: 568661
• 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)C)CC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-15(18(24)22-12(2)21-11)8-17(23)20-10-13-5-6-16-14(7-13)9-19(3,4)25-16/h5-7H,8-10H2,1-4H3,(H,20,23)(H,21,22,24)
• InChIKey: DZHGGDDANRTKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9333558
• LogD (pH = 7.4): 0.9276293
• Log P: 0.93344164
• 摩尔折射率: 95.9536 cm^3
• 极化性: 36.31716 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4