6-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 240142
• 分子式: C16H17BrN2OS
• 平均质量: 365.28798
• 单一同位素质量: 364.02449617
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CCC1=CCCCC1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(n2)S)CCC1=CCCCC1
• InChI: InChI=1S/C16H17BrN2OS/c17-12-6-7-14-13(10-12)15(20)19(16(21)18-14)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,18,21)
• InChIKey: PMDWFEQIGIZEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanylquinazolin-4-one
• 别名: 6-bromo-3-(2-cyclohex-1-en-1-ylethyl)-2-mercaptoquinazolin-4(3H)-one

登记号

• MDL号: MFCD06358632
• PubChem SID: 164296052
• PubChem CID: 2517599

理论计算性质

• Acid pKa: 6.3778534
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.779073
• LogD (pH = 7.4): 4.011923
• Log P: 4.8280993
• 摩尔折射率: 94.4507 cm^3
• 极化性: 34.57304 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.928

产品相关信息

• 纯度: 95%