N-(3-acetylphenyl)-2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamide

• ChemBase编号: 214540
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)CC1)CC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CN1CCc2c(C1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C22H24N2O4/c1-15(25)16-4-2-5-19(10-16)23-22(26)14-24-7-6-17-11-20-21(12-18(17)13-24)28-9-3-8-27-20/h2,4-5,10-12H,3,6-9,13-14H2,1H3,(H,23,26)
• InChIKey: WQWHNWZUMBKISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamide
• IUPAC传统名: N-(3-acetylphenyl)-2-{2H,3H,4H,7H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamide

登记号

• PubChem SID: 164270450
• PubChem CID: 4967793

理论计算性质

• Acid pKa: 13.215718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7719864
• LogD (pH = 7.4): 1.993847
• Log P: 1.9975561
• 摩尔折射率: 108.4978 cm^3
• 极化性: 40.928574 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 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