2-{4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 222117
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(noc2c1CCCCC2)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1noc2c1CCCCC2
• InChI: InChI=1S/C20H24N2O4/c1-24-17-10-13-8-9-22(12-14(13)11-18(17)25-2)20(23)19-15-6-4-3-5-7-16(15)26-21-19/h10-11H,3-9,12H2,1-2H3
• InChIKey: OGUGYGPTPPXGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164278027
• PubChem CID: 39377669

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1315696
• LogD (pH = 7.4): 3.1315696
• Log P: 3.1315696
• 摩尔折射率: 98.9631 cm^3
• 极化性: 36.93033 Å^3
• 极化表面积: 64.8 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