(5Z)-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 194787
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CCc1ccccc1
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=O)N(C2=O)CCc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C26H28N4O6/c1-29-10-9-17-12-20-22(36-15-35-20)23(34-2)21(17)19(29)14-27-13-18-24(31)28-26(33)30(25(18)32)11-8-16-6-4-3-5-7-16/h3-7,12-13,19,27H,8-11,14-15H2,1-2H3,(H,28,31,33)/b18-13-
• InChIKey: YUEJVCDFIXZBTI-AQTBWJFISA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: (5Z)-5-{[({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164250697
• PubChem CID: 16398404

理论计算性质

• Acid pKa: 8.082731
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.5852985
• LogD (pH = 7.4): 1.7424735
• Log P: 1.6715411
• 摩尔折射率: 130.8684 cm^3
• 极化性: 50.426926 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Rare Derivatives of Natural Compounds