9-(3,4-dimethoxyphenyl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 205141
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C21H21NO5/c1-4-13-9-20(23)27-21-15(13)6-8-17-16(21)11-22(12-26-17)14-5-7-18(24-2)19(10-14)25-3/h5-10H,4,11-12H2,1-3H3
• InChIKey: UBDGXGRLSXIBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4-dimethoxyphenyl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(3,4-dimethoxyphenyl)-4-ethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164261051
• PubChem CID: 1772059

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.825402
• LogD (pH = 7.4): 3.825402
• Log P: 3.825402
• 摩尔折射率: 101.7029 cm^3
• 极化性: 38.783417 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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