2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 788655
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-3-18-22-13(2)16(20(25)23-18)11-19(24)21-12-14-8-9-26-17-7-5-4-6-15(17)10-14/h4-7,14H,3,8-12H2,1-2H3,(H,21,24)(H,22,23,25)
• InChIKey: FFNYXPPQIQFABS-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-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)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): 1.5215151
• LogD (pH = 7.4): 1.5153923
• Log P: 1.5216072
• 摩尔折射率: 100.3099 cm^3
• 极化性: 38.23611 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: 2.42
• LOG S: -3.86
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5