6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 214118
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: N1c2cc(C(=O)CN3Cc4c(cc(c(c4)OC)OC)CC3)ccc2OCC1=O
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)CC(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C21H22N2O5/c1-26-19-8-13-5-6-23(10-15(13)9-20(19)27-2)11-17(24)14-3-4-18-16(7-14)22-21(25)12-28-18/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,22,25)
• InChIKey: MIKZBHXRASAONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2,4-dihydro-1,4-benzoxazin-3-one

登记号

• PubChem SID: 164270028
• PubChem CID: 4869497

理论计算性质

• Acid pKa: 11.485761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1892143
• LogD (pH = 7.4): 1.6424316
• Log P: 1.652779
• 摩尔折射率: 105.5055 cm^3
• 极化性: 39.782024 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 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