1-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 315850
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O4/c22-15-5-9-21(17(24)18-15)13-16(23)20-8-4-10-25-14(12-20)11-19-6-2-1-3-7-19/h5,9,14H,1-4,6-8,10-13H2,(H,18,22,24)
• InChIKey: RNEZLRAAJIDWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.773149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.656311
• LogD (pH = 7.4): -1.9156839
• Log P: -0.9434423
• 摩尔折射率: 92.3374 cm^3
• 极化性: 35.530815 Å^3

Provided by Chembridge

• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.08