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

• ChemBase编号: 224663
• 分子式: C25H24N2O4S
• 平均质量: 448.53406
• 单一同位素质量: 448.14567826
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc(NC(=O)c2sccc2)ccc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1cccc(c1)NC(=O)c1cccs1
• InChI: InChI=1S/C25H24N2O4S/c1-27-10-9-16-14-21(30-2)22(31-3)15-18(16)13-20(27)24(28)17-6-4-7-19(12-17)26-25(29)23-8-5-11-32-23/h4-8,11-15H,9-10H2,1-3H3,(H,26,29)
• InChIKey: JFQDEXZDPHKDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280573
• PubChem CID: 52905184

理论计算性质

• Acid pKa: 9.851893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2694693
• LogD (pH = 7.4): 4.2778454
• Log P: 4.279427
• 摩尔折射率: 129.2306 cm^3
• 极化性: 47.500248 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