1-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 771608
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H24N4O4/c1-18-11-13(14(21)17-16(18)23)15(22)20-7-4-8-24-12(10-20)9-19-5-2-3-6-19/h11-12H,2-10H2,1H3,(H,17,21,23)
• InChIKey: KPKOZVJOMIDBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.159441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0996847
• LogD (pH = 7.4): -2.4036736
• Log P: -1.560401
• 摩尔折射率: 87.7261 cm^3
• 极化性: 33.70127 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.67
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 3