N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]-2-phenoxyacetamide

• ChemBase编号: 224768
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)COc2ccccc2)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C28H28N2O5/c1-30-14-13-20-16-25(33-2)26(34-3)17-21(20)15-24(30)28(32)19-9-11-22(12-10-19)29-27(31)18-35-23-7-5-4-6-8-23/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,31)
• InChIKey: HJVAUDDOFLWTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]-2-phenoxyacetamide
• IUPAC传统名: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]-2-phenoxyacetamide

登记号

• PubChem SID: 164280678
• PubChem CID: 52905294

理论计算性质

• Acid pKa: 12.315371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0171103
• LogD (pH = 7.4): 4.0291147
• Log P: 4.029275
• 摩尔折射率: 137.6323 cm^3
• 极化性: 51.36577 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 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