1,3-dimethyl-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 862764
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCOC(C2)Cn2cccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H21N5O4/c1-18-13(9-14(22)19(2)16(18)24)15(23)20-6-4-8-25-12(10-20)11-21-7-3-5-17-21/h3,5,7,9,12H,4,6,8,10-11H2,1-2H3
• InChIKey: NVUHSIORDVDFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.009225
• LogD (pH = 7.4): -1.0090972
• Log P: -1.0090955
• 摩尔折射率: 101.2861 cm^3
• 极化性: 33.81793 Å^3
• 极化表面积: 87.98 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: 0
• Log P: -0.51
• LOG S: -2.61
• 极化表面积: 91.36 Å^2
• 可自由旋转的化学键: 3