1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-(diethylamino)ethan-1-one

• ChemBase编号: 193186
• 分子式: C30H44N2O5
• 平均质量: 512.68076
• 单一同位素质量: 512.32502252
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)CN(CC)CC
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)CN(CC)CC
• InChI: InChI=1S/C30H44N2O5/c1-7-31(8-2)21-30(33)32-16-15-23-19-28(36-11-5)29(37-12-6)20-24(23)25(32)17-22-13-14-26(34-9-3)27(18-22)35-10-4/h13-14,18-20,25H,7-12,15-17,21H2,1-6H3
• InChIKey: YAWFXTKEAKVJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-(diethylamino)ethan-1-one
• IUPAC传统名: 1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl}-2-(diethylamino)ethanone

登记号

• PubChem SID: 164249096
• PubChem CID: 3807509

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1456373
• LogD (pH = 7.4): 3.9141493
• Log P: 4.6559877
• 摩尔折射率: 148.9927 cm^3
• 极化性: 57.775303 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers (3:2)
• 分类: Derivatives & analogs of Natural Compounds