(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase编号: 199614
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C21H21NO4/c1-13(2)15-7-5-14(6-8-15)11-19-20(23)17-10-9-16(12-18(17)26-19)25-21(24)22(3)4/h5-13H,1-4H3/b19-11-
• InChIKey: ACLGFBDEWDONIP-ODLFYWEKSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC传统名: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164255524
• PubChem CID: 1804087

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.168351
• LogD (pH = 7.4): 4.168351
• Log P: 4.168351
• 摩尔折射率: 100.8396 cm^3
• 极化性: 38.11701 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds