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

• ChemBase编号: 198454
• 分子式: C29H31N3O7
• 平均质量: 533.57234
• 单一同位素质量: 533.21620035
• SMILES: C\1(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)N(C(=O)NC1=O)C1CCCCC1
• Canonical SMILES: COc1c(/C=C/2\C(=O)NC(=O)N(C2=O)C2CCCCC2)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C29H31N3O7/c1-31(27(34)18-9-5-3-6-10-18)14-13-19-15-23-25(39-17-38-23)24(37-2)21(19)16-22-26(33)30-29(36)32(28(22)35)20-11-7-4-8-12-20/h3,5-6,9-10,15-16,20H,4,7-8,11-14,17H2,1-2H3,(H,30,33,36)/b22-16+
• InChIKey: NSJRFIRRJUPOHH-CJLVFECKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[(5Z)-1-cyclohexyl-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-cyclohexyl-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: 164254364
• PubChem CID: 5830953

理论计算性质

• Acid pKa: 8.077921
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5819056
• LogD (pH = 7.4): 3.5013165
• Log P: 3.583039
• 摩尔折射率: 142.5016 cm^3
• 极化性: 54.444412 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