1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 837509
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-17-9-13-22(19(25)20-17)14-10-18(24)21-11-4-7-16(8-12-21)15-5-2-1-3-6-15/h1-3,5-6,9,13,16H,4,7-8,10-12,14H2,(H,20,23,25)
• InChIKey: YHPCZVGZBNAECK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4395248
• LogD (pH = 7.4): 1.4376872
• Log P: 1.4395485
• 摩尔折射率: 94.6522 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.13
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4