9-(4-chlorophenyl)-10-methyl-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one

• ChemBase编号: 183380
• 分子式: C19H15ClO4
• 平均质量: 342.773
• 单一同位素质量: 342.06588664
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)Cl)ccc1c2OCCCO1
• Canonical SMILES: Clc1ccc(cc1)c1c(C)oc2c(c1=O)ccc1c2OCCCO1
• InChI: InChI=1S/C19H15ClO4/c1-11-16(12-3-5-13(20)6-4-12)17(21)14-7-8-15-19(18(14)24-11)23-10-2-9-22-15/h3-8H,2,9-10H2,1H3
• InChIKey: YBYSUXGMCUJOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chlorophenyl)-10-methyl-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one
• IUPAC传统名: 9-(4-chlorophenyl)-10-methyl-2H,3H,4H-[1,4]dioxepino[2,3-h]chromen-8-one

登记号

• PubChem SID: 164239290
• PubChem CID: 928320

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.716778
• LogD (pH = 7.4): 3.716778
• Log P: 3.716778
• 摩尔折射率: 92.1869 cm^3
• 极化性: 35.139793 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds