3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 217824
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(OC)ccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O4/c1-31-17-6-4-5-16(13-17)25-21(28)10-9-20-22(29)27(23(30)26-20)12-11-15-14-24-19-8-3-2-7-18(15)19/h2-8,13-14,20,24H,9-12H2,1H3,(H,25,28)(H,26,30)/t20-/m0/s1
• InChIKey: VSPQRDAZVJXTPP-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxyphenyl)propanamide

登记号

• PubChem SID: 164273734
• PubChem CID: 16407817

理论计算性质

• Acid pKa: 11.722992
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.377596
• LogD (pH = 7.4): 2.3775756
• Log P: 2.3775961
• 摩尔折射率: 116.4217 cm^3
• 极化性: 45.257915 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 8
• 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