N,N-dimethyl-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

• ChemBase编号: 186490
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N(C)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N(C)C)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C18H21NO4/c1-11-8-14(22-10-16(20)19(2)3)17-12-6-4-5-7-13(12)18(21)23-15(17)9-11/h8-9H,4-7,10H2,1-3H3
• InChIKey: UNVQWUVGBYFYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide
• IUPAC传统名: N,N-dimethyl-2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

登记号

• PubChem SID: 164242400
• PubChem CID: 701964

理论计算性质

• Acid pKa: 16.647923
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.377859
• LogD (pH = 7.4): 2.377859
• Log P: 2.377859
• 摩尔折射率: 86.7921 cm^3
• 极化性: 33.362587 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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