6-methyl-5-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 852130
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N4O4/c1-13-15(17(24)20-18(25)19-13)10-16(23)22-8-5-9-26-14(12-22)11-21-6-3-2-4-7-21/h14H,2-12H2,1H3,(H2,19,20,24,25)
• InChIKey: YDTRWEFFRHGWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{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: 6-methyl-5-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.01
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.6360445
• LogD (pH = 7.4): -1.8947521
• Log P: -0.8993812
• 摩尔折射率: 97.7987 cm^3
• 极化性: 37.361782 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.954912
• 质子受体: 5