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

• ChemBase编号: 190573
• 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)c1c(C)cccc1
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccccc2C)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C30H27N3O7/c1-18-9-7-8-12-23(18)33-29(36)22(27(34)31-30(33)37)16-21-20(15-24-26(25(21)38-3)40-17-39-24)13-14-32(2)28(35)19-10-5-4-6-11-19/h4-12,15-16H,13-14,17H2,1-3H3,(H,31,34,37)/b22-16-
• InChIKey: DAWPPBVMZGJLEN-JWGURIENSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246483
• PubChem CID: 16397561

理论计算性质

• Acid pKa: 7.560903
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9514322
• LogD (pH = 7.4): 3.730566
• Log P: 3.9551485
• 摩尔折射率: 146.3062 cm^3
• 极化性: 55.445244 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 7
• 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