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

• ChemBase编号: 189862
• 分子式: C31H29N3O8
• 平均质量: 571.57726
• 单一同位素质量: 571.1954649
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)NC(=O)/C(=C/c2c(CCN(C(=O)c3ccccc3)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C31H29N3O8/c1-33(29(36)20-7-5-4-6-8-20)14-13-21-15-25-27(42-18-41-25)26(40-3)23(21)16-24-28(35)32-31(38)34(30(24)37)17-19-9-11-22(39-2)12-10-19/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,32,35,38)/b24-16-
• InChIKey: ALADLVUTOFRBNX-JLPGSUDCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245772
• PubChem CID: 16397371

理论计算性质

• Acid pKa: 8.075528
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.3494306
• LogD (pH = 7.4): 3.2684376
• Log P: 3.3505704
• 摩尔折射率: 152.5632 cm^3
• 极化性: 58.073143 Å^3
• 极化表面积: 123.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds