N-(4-{7-methyl-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline-8-carbonyl}phenyl)acetamide

• ChemBase编号: 215488
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)C(c2c(cc3c(c2)OCCCO3)CC1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCc2c(C1C)cc1c(c2)OCCCO1
• InChI: InChI=1S/C22H24N2O4/c1-14-19-13-21-20(27-10-3-11-28-21)12-17(19)8-9-24(14)22(26)16-4-6-18(7-5-16)23-15(2)25/h4-7,12-14H,3,8-11H2,1-2H3,(H,23,25)
• InChIKey: PMDXNZBHFBSSOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271398
• PubChem CID: 16406069

理论计算性质

• Acid pKa: 13.754439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2629771
• LogD (pH = 7.4): 2.2629774
• Log P: 2.2629776
• 摩尔折射率: 107.9566 cm^3
• 极化性: 40.42173 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 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