(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-diphenylcarbamate

• ChemBase编号: 209940
• 分子式: C31H21NO5
• 平均质量: 487.50214
• 单一同位素质量: 487.14197278
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)N(c1ccccc1)c1ccccc1)cc2
• Canonical SMILES: O=C(N(c1ccccc1)c1ccccc1)Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C31H21NO5/c33-30-26-16-15-25(36-31(34)32(23-10-3-1-4-11-23)24-12-5-2-6-13-24)19-28(26)37-29(30)18-21-17-22-9-7-8-14-27(22)35-20-21/h1-19H,20H2/b29-18-
• InChIKey: XXJMMZNKIQBVLD-MIXAMLLLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-diphenylcarbamate
• IUPAC传统名: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl N,N-diphenylcarbamate

登记号

• PubChem SID: 164265850
• PubChem CID: 1788776

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.08997
• LogD (pH = 7.4): 6.0899706
• Log P: 6.0899706
• 摩尔折射率: 140.7812 cm^3
• 极化性: 53.382603 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds