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

• ChemBase编号: 190119
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: C\1(=C/c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)N(C(=O)NC1=O)CC=C
• Canonical SMILES: C=CCN1C(=O)NC(=O)/C(=C/c2c(CCN(C(=O)c3ccccc3)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C26H25N3O7/c1-4-11-29-25(32)19(23(30)27-26(29)33)14-18-17(13-20-22(21(18)34-3)36-15-35-20)10-12-28(2)24(31)16-8-6-5-7-9-16/h4-9,13-14H,1,10-12,15H2,2-3H3,(H,27,30,33)/b19-14-
• InChIKey: OPWCHZIQXUKNMP-RGEXLXHISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246029
• PubChem CID: 16397437

理论计算性质

• Acid pKa: 8.076594
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5138814
• LogD (pH = 7.4): 2.4330685
• Log P: 2.5150185
• 摩尔折射率: 130.6501 cm^3
• 极化性: 49.41566 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E (1:1) & Rotamers
• 分类: Derivatives & analogs of Natural Compounds