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

• ChemBase编号: 220944
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N5O3/c29-21(10-12-28-15-27-20-8-4-2-6-18(20)23(28)31)26-14-22(30)24-11-9-16-13-25-19-7-3-1-5-17(16)19/h1-8,13,15,25H,9-12,14H2,(H,24,30)(H,26,29)
• InChIKey: YDUUNLWGCQGPPW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276854
• PubChem CID: 42507047

理论计算性质

• Acid pKa: 12.788187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.084356
• LogD (pH = 7.4): 1.0867285
• Log P: 1.0867604
• 摩尔折射率: 118.5566 cm^3
• 极化性: 45.080814 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