1-methyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 624073
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-20-10-13(16(22)19-17(20)23)15(21)18-9-11-6-7-24-14-5-3-2-4-12(14)8-11/h2-5,10-11H,6-9H2,1H3,(H,18,21)(H,19,22,23)
• InChIKey: OTMNWYXXWFSBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56369007
• LogD (pH = 7.4): 0.55261487
• Log P: 0.5638333
• 摩尔折射率: 86.831 cm^3
• 极化性: 33.239227 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.94
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3