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

• ChemBase编号: 224870
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)C(C)C)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C24H28N2O4/c1-15(2)24(28)25-19-8-6-16(7-9-19)23(27)20-12-18-14-22(30-5)21(29-4)13-17(18)10-11-26(20)3/h6-9,12-15H,10-11H2,1-5H3,(H,25,28)
• InChIKey: XODSXOFDYASMLW-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-methylpropanamide
• IUPAC传统名: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]-2-methylpropanamide

登记号

• PubChem SID: 164280780
• PubChem CID: 52905402

理论计算性质

• Acid pKa: 13.463003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7436678
• LogD (pH = 7.4): 3.755737
• Log P: 3.7558935
• 摩尔折射率: 120.8716 cm^3
• 极化性: 44.776993 Å^3
• 极化表面积: 67.87 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