3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-(4-bromophenyl)prop-2-en-1-one

• ChemBase编号: 79769
• 分子式: C24H24BrNO
• 平均质量: 422.35746
• 单一同位素质量: 421.10412639
• SMILES: N1(C2=C(c3c(cccc3)C2)/C=C/C(=O)c2ccc(cc2)Br)CCCCCC1
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCCCC1
• InChI: InChI=1S/C24H24BrNO/c25-20-11-9-18(10-12-20)24(27)14-13-22-21-8-4-3-7-19(21)17-23(22)26-15-5-1-2-6-16-26/h3-4,7-14H,1-2,5-6,15-17H2
• InChIKey: ONVJJRWGKQMIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
• IUPAC传统名: 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(4-bromophenyl)prop-2-en-1-one
• 别名: 3-(2-azepan-1-yl-1H-inden-3-yl)-1-(4-bromophenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00204685
• PubChem SID: 162044532
• PubChem CID: 5708629

理论计算性质

• Acid pKa: 16.317314
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2370923
• LogD (pH = 7.4): 5.004703
• Log P: 5.737443
• 摩尔折射率: 118.2545 cm^3
• 极化性: 43.98579 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false