N-butyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 680935
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1ccc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)CN1C(=O)CCNC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O3/c1-3-4-11-20(12-15-7-5-14(2)6-8-15)17(23)13-21-16(22)9-10-19-18(21)24/h5-8H,3-4,9-13H2,1-2H3,(H,19,24)
• InChIKey: ZHROZGLGUAHMTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6906546
• LogD (pH = 7.4): 1.6906545
• Log P: 1.6906546
• 摩尔折射率: 91.8698 cm^3
• 极化性: 35.258545 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.49
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7