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

• ChemBase编号: 224865
• 分子式: C25H24N2O5
• 平均质量: 432.46846
• 单一同位素质量: 432.16852188
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2occc2)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1ccco1
• InChI: InChI=1S/C25H24N2O5/c1-27-11-10-17-14-22(30-2)23(31-3)15-18(17)13-20(27)24(28)16-6-8-19(9-7-16)26-25(29)21-5-4-12-32-21/h4-9,12-15H,10-11H2,1-3H3,(H,26,29)
• InChIKey: XQIPRYWGTAYIRB-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]furan-2-carboxamide
• IUPAC传统名: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]furan-2-carboxamide

登记号

• PubChem SID: 164280775
• PubChem CID: 52905392

理论计算性质

• Acid pKa: 9.878247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.414696
• LogD (pH = 7.4): 3.4252687
• Log P: 3.4267924
• 摩尔折射率: 124.7316 cm^3
• 极化性: 45.704903 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6
• 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