1-[2-(benzyloxy)phenyl]-3-(phenanthren-9-yl)prop-2-en-1-one

• ChemBase编号: 83824
• 分子式: C30H22O2
• 平均质量: 414.49448
• 单一同位素质量: 414.16197994
• SMILES: O(c1ccccc1C(=O)/C=C/c1c2c(c3c(c1)cccc3)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H22O2/c31-29(28-16-8-9-17-30(28)32-21-22-10-2-1-3-11-22)19-18-24-20-23-12-4-5-13-25(23)27-15-7-6-14-26(24)27/h1-20H,21H2
• InChIKey: ZCNODABXKAIVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)phenyl]-3-(phenanthren-9-yl)prop-2-en-1-one
• IUPAC传统名: 1-[2-(benzyloxy)phenyl]-3-(phenanthren-9-yl)prop-2-en-1-one
• 别名: 1-[2-(benzyloxy)phenyl]-3-(9-phenanthryl)prop-2-en-1-one

登记号

• MDL号: MFCD00180100
• PubChem SID: 162070941
• PubChem CID: 5937016

理论计算性质

• Acid pKa: 16.113338
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.4360805
• LogD (pH = 7.4): 7.4360805
• Log P: 7.4360805
• 摩尔折射率: 130.8532 cm^3
• 极化性: 52.7424 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false