2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 224296
• 分子式: C29H31N3O6
• 平均质量: 517.57294
• 单一同位素质量: 517.22128573
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H31N3O6/c1-35-26-11-19-8-10-32(15-21(19)12-27(26)36-2)16-22-13-25(33)28(17-37-22)38-18-29(34)30-9-7-20-14-31-24-6-4-3-5-23(20)24/h3-6,11-14,17,31H,7-10,15-16,18H2,1-2H3,(H,30,34)
• InChIKey: CJTHOIGUMFEAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164280206
• PubChem CID: 51052272

理论计算性质

• Acid pKa: 15.031606
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3369498
• LogD (pH = 7.4): 2.7672398
• Log P: 2.776724
• 摩尔折射率: 145.8499 cm^3
• 极化性: 56.268574 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds