2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 214362
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CN2Cc3c(cc4c(c3)OCCCO4)CC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CN1CCc2c(C1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C23H26N2O3/c26-23(25-9-3-6-17-5-1-2-7-20(17)25)16-24-10-8-18-13-21-22(14-19(18)15-24)28-12-4-11-27-21/h1-2,5,7,13-14H,3-4,6,8-12,15-16H2
• InChIKey: YEUQTLOZKNBXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-{2H,3H,4H,7H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}ethanone

登记号

• PubChem SID: 164270272
• PubChem CID: 4869877

理论计算性质

• Acid pKa: 17.537262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8493236
• LogD (pH = 7.4): 2.748199
• Log P: 2.788432
• 摩尔折射率: 109.1215 cm^3
• 极化性: 41.983646 Å^3
• 极化表面积: 42.01 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