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

• ChemBase编号: 220710
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H23N5O3/c29-21(24-11-9-16-13-26-19-7-3-1-5-17(16)19)10-12-25-22(30)14-28-15-27-20-8-4-2-6-18(20)23(28)31/h1-8,13,15,26H,9-12,14H2,(H,24,29)(H,25,30)
• InChIKey: BTXSGDCCZFSVKA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276620
• PubChem CID: 42506727

理论计算性质

• Acid pKa: 14.882728
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0856229
• LogD (pH = 7.4): 1.0867461
• Log P: 1.0867604
• 摩尔折射率: 118.5566 cm^3
• 极化性: 45.080734 Å^3
• 极化表面积: 106.66 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