1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 198609
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18N2O/c22-19(17-11-20-18-8-4-3-7-16(17)18)13-21-10-9-14-5-1-2-6-15(14)12-21/h1-8,11,20H,9-10,12-13H2
• InChIKey: HMDFCJGKVMBELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164254519
• PubChem CID: 907786

理论计算性质

• Acid pKa: 13.192827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6915361
• LogD (pH = 7.4): 3.1130562
• Log P: 3.2855155
• 摩尔折射率: 88.8985 cm^3
• 极化性: 35.189796 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds