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

• ChemBase编号: 224853
• 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)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)C1=Cc2cc(OC)c(cc2CCN1C)OC
• InChI: InChI=1S/C28H28N2O5/c1-30-14-13-20-16-25(34-3)26(35-4)17-21(20)15-24(30)27(31)18-5-9-22(10-6-18)29-28(32)19-7-11-23(33-2)12-8-19/h5-12,15-17H,13-14H2,1-4H3,(H,29,32)
• InChIKey: OCGYUPXMTQYFEG-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]-4-methoxybenzamide
• IUPAC传统名: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]-4-methoxybenzamide

登记号

• PubChem SID: 164280763
• PubChem CID: 52905384

理论计算性质

• Acid pKa: 11.569683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1967187
• LogD (pH = 7.4): 4.2086916
• Log P: 4.2088747
• 摩尔折射率: 138.8039 cm^3
• 极化性: 51.339455 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 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