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

• ChemBase编号: 351147
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1c(C)cccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccccc1C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C19H25N3O3/c1-14-6-2-3-7-15(14)12-21(16-8-4-5-9-16)18(24)13-22-17(23)10-11-20-19(22)25/h2-3,6-7,16H,4-5,8-13H2,1H3,(H,20,25)
• InChIKey: IOUYVFZEYSDUKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.74091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7214575
• LogD (pH = 7.4): 1.7214574
• Log P: 1.7214575
• 摩尔折射率: 94.4094 cm^3
• 极化性: 36.373997 Å^3

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.49