2-[5-chloro-1-(2-methoxyethyl)-1H-indole-2-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 227862
• 分子式: C23H25ClN2O4
• 平均质量: 428.9086
• 单一同位素质量: 428.15028497
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)CCOC)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COCCn1c(cc2c1ccc(c2)Cl)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H25ClN2O4/c1-28-9-8-26-19-5-4-18(24)10-16(19)11-20(26)23(27)25-7-6-15-12-21(29-2)22(30-3)13-17(15)14-25/h4-5,10-13H,6-9,14H2,1-3H3
• InChIKey: WLIAKIOTDWHMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-chloro-1-(2-methoxyethyl)-1H-indole-2-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-chloro-1-(2-methoxyethyl)indole-2-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164283772
• PubChem CID: 71754980

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5197654
• LogD (pH = 7.4): 3.5197656
• Log P: 3.5197656
• 摩尔折射率: 117.4874 cm^3
• 极化性: 45.79258 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 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