2-{[(3Z)-5-bromo-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3-(3-hydroxypropyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 201425
• 分子式: C21H18BrN3O3
• 平均质量: 440.28992
• 单一同位素质量: 439.05315345
• SMILES: C\1(=C/c2n(c(=O)c3c(n2)cccc3)CCCO)/C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: OCCCn1c(/C=C\2/c3cc(Br)ccc3N(C2=O)C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H18BrN3O3/c1-24-18-8-7-13(22)11-15(18)16(20(24)27)12-19-23-17-6-3-2-5-14(17)21(28)25(19)9-4-10-26/h2-3,5-8,11-12,26H,4,9-10H2,1H3/b16-12-
• InChIKey: LVNACHGAMJOIDF-VBKFSLOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3Z)-5-bromo-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3-(3-hydroxypropyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[(3Z)-5-bromo-1-methyl-2-oxoindol-3-ylidene]methyl}-3-(3-hydroxypropyl)quinazolin-4-one

登记号

• PubChem SID: 164257335
• PubChem CID: 6053110

理论计算性质

• Acid pKa: 15.931704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3112288
• LogD (pH = 7.4): 2.3113666
• Log P: 2.3113682
• 摩尔折射率: 112.8177 cm^3
• 极化性: 41.168793 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4
• 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