N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 512219
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)C1OCCOC1
• Canonical SMILES: O=C(C1COCCO1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C16H22N2O3/c19-16(15-12-20-10-11-21-15)17-7-9-18-8-3-5-13-4-1-2-6-14(13)18/h1-2,4,6,15H,3,5,7-12H2,(H,17,19)
• InChIKey: CWOLFJAGISMUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,4-dioxane-2-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.242115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3600711
• LogD (pH = 7.4): 1.4063212
• Log P: 1.4069439
• 摩尔折射率: 81.064 cm^3
• 极化性: 30.953032 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4