6-butyl-3-(9-ethyl-9H-carbazol-3-yl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 204148
• 分子式: C30H30N2O3
• 平均质量: 466.5708
• 单一同位素质量: 466.22564283
• SMILES: n1(c2c(c3c1cccc3)cc(N1Cc3c(c(c4c(c(cc(=O)o4)CCCC)c3)C)OC1)cc2)CC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C30H30N2O3/c1-4-6-9-20-15-28(33)35-30-19(3)29-21(14-24(20)30)17-31(18-34-29)22-12-13-27-25(16-22)23-10-7-8-11-26(23)32(27)5-2/h7-8,10-16H,4-6,9,17-18H2,1-3H3
• InChIKey: OUUAHNLHMWPUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-3-(9-ethyl-9H-carbazol-3-yl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 6-butyl-3-(9-ethylcarbazol-3-yl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164260058
• PubChem CID: 1767928

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.2414274
• LogD (pH = 7.4): 7.2414274
• Log P: 7.2414274
• 摩尔折射率: 140.0792 cm^3
• 极化性: 55.567158 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds