2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide

• ChemBase编号: 503793
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(=O)N(c2c(C(=O)NCC3CN(CCOC3)C)cccc2)CCC(=O)N1
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C18H24N4O4/c1-21-8-9-26-12-13(11-21)10-19-17(24)14-4-2-3-5-15(14)22-7-6-16(23)20-18(22)25/h2-5,13H,6-12H2,1H3,(H,19,24)(H,20,23,25)
• InChIKey: PSYWDRMDASRTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.124205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9754312
• LogD (pH = 7.4): -1.2028943
• Log P: -0.40332693
• 摩尔折射率: 96.0459 cm^3
• 极化性: 36.642338 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.17
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4