N-benzyl-N-(cyclohexylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)acetamide

• ChemBase编号: 786957
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1ccccc1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCCC1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C20H27N3O3/c24-18-11-12-21-20(26)23(18)15-19(25)22(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,21,26)
• InChIKey: DPXINHJGRBTXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclohexylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)acetamide
• IUPAC传统名: N-benzyl-N-(cyclohexylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)acetamide
• 别名: N-benzyl-N-(cyclohexylmethyl)-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.673619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9676175
• LogD (pH = 7.4): 1.9676173
• Log P: 1.9676175
• 摩尔折射率: 98.7 cm^3
• 极化性: 38.286934 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6