5-methyl-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 829257
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c1-14-12-22(19(25)20-18(14)24)13-17(23)21-10-5-8-16(9-11-21)15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,20,24,25)
• InChIKey: XRXWVZUCDRKDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5980728
• LogD (pH = 7.4): 1.5970126
• Log P: 1.5980862
• 摩尔折射率: 94.3099 cm^3
• 极化性: 36.206673 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3