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

• ChemBase编号: 220789
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)C(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H25N5O3/c1-16(29-15-28-21-9-5-3-7-19(21)24(29)32)23(31)26-13-11-22(30)25-12-10-17-14-27-20-8-4-2-6-18(17)20/h2-9,14-16,27H,10-13H2,1H3,(H,25,30)(H,26,31)
• InChIKey: HHXHPOLEBHJKFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276699
• PubChem CID: 42648667

理论计算性质

• Acid pKa: 14.90628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6543813
• LogD (pH = 7.4): 1.6555103
• Log P: 1.6555247
• 摩尔折射率: 123.0505 cm^3
• 极化性: 46.921764 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