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

• ChemBase编号: 224542
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2ccccc2)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H26N2O4/c1-29-14-13-20-16-24(32-2)25(33-3)17-21(20)15-23(29)26(30)18-9-11-22(12-10-18)28-27(31)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3,(H,28,31)
• InChIKey: NFFDGVCDJCRHFO-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]benzamide
• IUPAC传统名: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]benzamide

登记号

• PubChem SID: 164280452
• PubChem CID: 52905074

理论计算性质

• Acid pKa: 11.391123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.35439
• LogD (pH = 7.4): 4.3663487
• Log P: 4.3665457
• 摩尔折射率: 132.3407 cm^3
• 极化性: 48.823044 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