2-[2-(4-methoxyphenyl)ethyl]-7-methyl-1-[4-(propan-2-yl)phenyl]-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase编号: 201026
• 分子式: C30H29NO4
• 平均质量: 467.55556
• 单一同位素质量: 467.20965841
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)C(C)C)CCc2ccc(cc2)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(cc1)C(C)C)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C30H29NO4/c1-18(2)21-8-10-22(11-9-21)27-26-28(32)24-17-19(3)5-14-25(24)35-29(26)30(33)31(27)16-15-20-6-12-23(34-4)13-7-20/h5-14,17-18,27H,15-16H2,1-4H3
• InChIKey: HWEUNHMVJLXNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methoxyphenyl)ethyl]-7-methyl-1-[4-(propan-2-yl)phenyl]-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC传统名: 1-(4-isopropylphenyl)-2-[2-(4-methoxyphenyl)ethyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

登记号

• PubChem SID: 164256936
• PubChem CID: 3251035

理论计算性质

• Acid pKa: 12.487423
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9690065
• LogD (pH = 7.4): 5.969003
• Log P: 5.9690065
• 摩尔折射率: 137.4251 cm^3
• 极化性: 52.370296 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 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