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

• ChemBase编号: 219130
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCc1cc(c(cc1)OC)OC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(CCNC(=O)CC[C@@H]2NC(=O)N(C2=O)CCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C26H30N4O5/c1-34-22-9-7-17(15-23(22)35-2)11-13-27-24(31)10-8-21-25(32)30(26(33)29-21)14-12-18-16-28-20-6-4-3-5-19(18)20/h3-7,9,15-16,21,28H,8,10-14H2,1-2H3,(H,27,31)(H,29,33)/t21-/m0/s1
• InChIKey: GBYMRFHYGIVGKN-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275040
• PubChem CID: 16409049

理论计算性质

• Acid pKa: 11.892766
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.21549
• LogD (pH = 7.4): 2.215477
• Log P: 2.2154906
• 摩尔折射率: 130.6941 cm^3
• 极化性: 51.47358 Å^3
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 11
• 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