N-[(5-chloro-2-ethoxyphenyl)methyl]-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide

• ChemBase编号: 505983
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CN1C(=O)CCNC1=O)C)Cl
• InChI: InChI=1S/C16H20ClN3O4/c1-3-24-13-5-4-12(17)8-11(13)9-19(2)15(22)10-20-14(21)6-7-18-16(20)23/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,18,23)
• InChIKey: UQJWUOMIVMAFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.472384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6565156
• LogD (pH = 7.4): 0.656512
• Log P: 0.65651566
• 摩尔折射率: 88.9716 cm^3
• 极化性: 34.286713 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: 0.1
• LOG S: -3.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6