N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 552508
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17N3O4/c20-14(17-8-12-9-18-16(22)19-15(12)21)11-5-6-23-13-4-2-1-3-10(13)7-11/h1-4,9,11H,5-8H2,(H,17,20)(H2,18,19,21,22)
• InChIKey: IBYXWJQJQMZTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.669363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16211458
• LogD (pH = 7.4): 0.15984093
• Log P: 0.16214375
• 摩尔折射率: 81.8314 cm^3
• 极化性: 31.407948 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 0.97
• LOG S: -2.33
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 3