(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]propanamide

• ChemBase编号: 220716
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: n1c(CC(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: O=C(Cc1n[nH]c(=O)c2c1cccc2)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H23N5O3/c1-14(22(30)24-11-10-15-13-25-19-9-5-4-6-16(15)19)26-21(29)12-20-17-7-2-3-8-18(17)23(31)28-27-20/h2-9,13-14,25H,10-12H2,1H3,(H,24,30)(H,26,29)(H,28,31)/t14-/m0/s1
• InChIKey: XXTAONXDXDUBEV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]propanamide
• IUPAC传统名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxo-3H-phthalazin-1-yl)acetamido]propanamide

登记号

• PubChem SID: 164276626
• PubChem CID: 42506741

理论计算性质

• Acid pKa: 11.019076
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7193722
• LogD (pH = 7.4): 1.7192804
• Log P: 1.7193733
• 摩尔折射率: 116.8108 cm^3
• 极化性: 45.087048 Å^3
• 极化表面积: 115.45 Å^2
• 可自由旋转的化学键: 7
• 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