N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 664033
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1ccc(cc1)OC)CCC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CN1C(=O)CCNC1=O)CCC1=CCCCC1
• InChI: InChI=1S/C22H29N3O4/c1-29-19-9-7-18(8-10-19)15-24(14-12-17-5-3-2-4-6-17)21(27)16-25-20(26)11-13-23-22(25)28/h5,7-10H,2-4,6,11-16H2,1H3,(H,23,28)
• InChIKey: SVVPDWVWVMDQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.433016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7709817
• LogD (pH = 7.4): 1.7709813
• Log P: 1.7709818
• 摩尔折射率: 110.6912 cm^3
• 极化性: 42.41097 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8