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

• ChemBase编号: 190221
• 分子式: C30H27N3O7
• 平均质量: 541.55128
• 单一同位素质量: 541.18490022
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)Cc1ccccc1
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)Cc2ccccc2)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C30H27N3O7/c1-32(28(35)20-11-7-4-8-12-20)14-13-21-15-24-26(40-18-39-24)25(38-2)22(21)16-23-27(34)31-30(37)33(29(23)36)17-19-9-5-3-6-10-19/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,31,34,37)/b23-16-
• InChIKey: BBWRVJKHOKQCQO-KQWNVCNZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246131
• PubChem CID: 16397463

理论计算性质

• Acid pKa: 8.075528
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5071018
• LogD (pH = 7.4): 3.4261088
• Log P: 3.5082417
• 摩尔折射率: 146.1 cm^3
• 极化性: 55.5355 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: false

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