2-{7-methyl-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-N-phenylacetamide

• ChemBase编号: 215004
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(c2c(cc3c(c2)OCCCO3)CC1)C)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCc2c(C1C)cc1c(c2)OCCCO1
• InChI: InChI=1S/C21H24N2O3/c1-15-18-13-20-19(25-10-5-11-26-20)12-16(18)8-9-23(15)14-21(24)22-17-6-3-2-4-7-17/h2-4,6-7,12-13,15H,5,8-11,14H2,1H3,(H,22,24)
• InChIKey: NZKAQZURXRPUQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270914
• PubChem CID: 16405657

理论计算性质

• Acid pKa: 13.500339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9021825
• LogD (pH = 7.4): 2.8147023
• Log P: 2.8564837
• 摩尔折射率: 102.5138 cm^3
• 极化性: 39.03191 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 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