[(2,6-dimethoxybenzoyl)(2,4,4-trimethylpentyl)phosphoryl](2,6-dimethoxyphenyl)methanone

• ChemBase编号: 91336
• 分子式: C26H35O7P
• 平均质量: 490.525661
• 单一同位素质量: 490.21204009
• SMILES: P(=O)(CC(CC(C)(C)C)C)(C(=O)c1c(cccc1OC)OC)C(=O)c1c(cccc1OC)OC
• Canonical SMILES: COc1cccc(c1C(=O)P(=O)(C(=O)c1c(OC)cccc1OC)CC(CC(C)(C)C)C)OC
• InChI: InChI=1S/C26H35O7P/c1-17(15-26(2,3)4)16-34(29,24(27)22-18(30-5)11-9-12-19(22)31-6)25(28)23-20(32-7)13-10-14-21(23)33-8/h9-14,17H,15-16H2,1-8H3
• InChIKey: LFOXEOLGJPJZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dimethoxybenzoyl)(2,4,4-trimethylpentyl)phosphoryl](2,6-dimethoxyphenyl)methanone
• IUPAC传统名: [2,6-dimethoxybenzoyl(2,4,4-trimethylpentyl)phosphoryl](2,6-dimethoxyphenyl)methanone
• 别名: Bis(2,6-dimethoxybenzoyl)(2,4,4-trimethylpentyl)phosphine oxide

登记号

• MDL号: MFCD08445678
• PubChem SID: 162078040
• PubChem CID: 164459

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.244489
• LogD (pH = 7.4): 3.244489
• Log P: 3.244489
• 摩尔折射率: 132.6213 cm^3
• 极化性: 51.81249 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true