N-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 220948
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c[nH]c2c1cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-28-18-6-4-5-17(12-18)25-14-16(11-21(25)26)22(27)23-10-9-15-13-24-20-8-3-2-7-19(15)20/h2-8,12-13,16,24H,9-11,14H2,1H3,(H,23,27)
• InChIKey: XYFHKXFGQWHVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

登记号

• PubChem SID: 164276858
• PubChem CID: 42648704

理论计算性质

• Acid pKa: 15.463977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0516357
• LogD (pH = 7.4): 2.0516357
• Log P: 2.0516357
• 摩尔折射率: 106.6543 cm^3
• 极化性: 42.208717 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 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