2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 594077
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C19H25N3O4/c1-14-5-2-3-6-15(14)11-21(12-16-7-4-10-26-16)18(24)13-22-17(23)8-9-20-19(22)25/h2-3,5-6,16H,4,7-13H2,1H3,(H,20,25)
• InChIKey: YTNUHCDZLZQWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.64414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7853447
• LogD (pH = 7.4): 0.7853444
• Log P: 0.7853447
• 摩尔折射率: 96.2509 cm^3
• 极化性: 37.091717 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6