(6Z)-6-{[2-(3,4-dimethoxyphenyl)ethyl]imino}-5,5-dipropyl-1,3-diazinane-2,4-dione

• ChemBase编号: 180726
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1/C(=N\CCc2cc(c(cc2)OC)OC)/C(C(=O)NC1=O)(CCC)CCC
• Canonical SMILES: CCCC1(CCC)C(=O)NC(=O)N/C/1=N\CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H29N3O4/c1-5-10-20(11-6-2)17(22-19(25)23-18(20)24)21-12-9-14-7-8-15(26-3)16(13-14)27-4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,21,22,23,24,25)
• InChIKey: DCNNINQGIDKUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6Z)-6-{[2-(3,4-dimethoxyphenyl)ethyl]imino}-5,5-dipropyl-1,3-diazinane-2,4-dione
• IUPAC传统名: (6Z)-6-{[2-(3,4-dimethoxyphenyl)ethyl]imino}-5,5-dipropyl-1,3-diazinane-2,4-dione

登记号

• PubChem SID: 164236636
• PubChem CID: 1103017

理论计算性质

• Acid pKa: 11.447863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5401852
• LogD (pH = 7.4): 3.5403209
• Log P: 3.5403614
• 摩尔折射率: 102.7021 cm^3
• 极化性: 39.822178 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds