10a-[(E)-2-(9-ethyl-9H-carbazol-3-yl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 184041
• 分子式: C29H29N3O
• 平均质量: 435.56006
• 单一同位素质量: 435.23106256
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc2c(n(c3c2cccc3)CC)cc1
• Canonical SMILES: CCn1c2ccccc2c2c1ccc(c2)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C29H29N3O/c1-4-31-24-11-7-5-9-21(24)22-19-20(13-14-25(22)31)15-17-29-28(2,3)23-10-6-8-12-26(23)32(29)18-16-27(33)30-29/h5-15,17,19H,4,16,18H2,1-3H3,(H,30,33)/b17-15+
• InChIKey: FNSAGXWCIIDFMA-BMRADRMJSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-(9-ethyl-9H-carbazol-3-yl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164239951
• PubChem CID: 5782558

理论计算性质

• Acid pKa: 11.311464
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.4170537
• LogD (pH = 7.4): 6.417007
• Log P: 6.417054
• 摩尔折射率: 135.0357 cm^3
• 极化性: 53.67279 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3
• 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