2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-pentylphenyl)ethan-1-one

• ChemBase编号: 189741
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: c12C(CC(=O)c3ccc(cc3)CCCCC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C25H31NO4/c1-4-5-6-7-17-8-10-18(11-9-17)21(27)15-20-23-19(12-13-26(20)2)14-22-24(25(23)28-3)30-16-29-22/h8-11,14,20H,4-7,12-13,15-16H2,1-3H3
• InChIKey: FLWSMFFYVJDFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-pentylphenyl)ethan-1-one
• IUPAC传统名: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-pentylphenyl)ethanone

登记号

• PubChem SID: 164245651
• PubChem CID: 4555383

理论计算性质

• Acid pKa: 15.515209
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.85136
• LogD (pH = 7.4): 5.1274433
• Log P: 5.2407913
• 摩尔折射率: 117.8569 cm^3
• 极化性: 45.851128 Å^3
• 极化表面积: 48.0 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

• 分类: Rare Derivatives of Natural Compounds