N-[2-(7-methoxy-6-{[(5Z)-2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

• ChemBase编号: 199070
• 分子式: C27H29N3O7
• 平均质量: 507.53506
• 单一同位素质量: 507.20055028
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)/C(=O)NC1=O)c1c(cc(cc1C)C)C
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2c(C)cc(cc2C)C)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C27H29N3O7/c1-14-9-15(2)22(16(3)10-14)30-26(33)20(25(32)28-27(30)34)12-19-18(7-8-29(5)17(4)31)11-21-24(23(19)35-6)37-13-36-21/h9-12H,7-8,13H2,1-6H3,(H,28,32,34)/b20-12-
• InChIKey: OXJLXKGNKOTTCB-NDENLUEZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methoxy-6-{[(5Z)-2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
• IUPAC传统名: N-[2-(7-methoxy-6-{[(5Z)-2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

登记号

• PubChem SID: 164254980
• PubChem CID: 1754157

理论计算性质

• Acid pKa: 7.5603957
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1240962
• LogD (pH = 7.4): 2.903031
• Log P: 3.1278167
• 摩尔折射率: 135.7181 cm^3
• 极化性: 51.465145 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds