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

• ChemBase编号: 204247
• 分子式: C29H28N2O3
• 平均质量: 452.54422
• 单一同位素质量: 452.20999277
• SMILES: n1(c2c(c3c1cccc3)cc(N1Cc3c(c(c4c(c(cc(=O)o4)CCC)c3)C)OC1)cc2)CC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C29H28N2O3/c1-4-8-19-14-27(32)34-29-18(3)28-20(13-23(19)29)16-30(17-33-28)21-11-12-26-24(15-21)22-9-6-7-10-25(22)31(26)5-2/h6-7,9-15H,4-5,8,16-17H2,1-3H3
• InChIKey: FMPSQOAMXMWQQZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260157
• PubChem CID: 1768233

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.7968583
• LogD (pH = 7.4): 6.7968583
• Log P: 6.7968583
• 摩尔折射率: 135.4782 cm^3
• 极化性: 53.72054 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 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