N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 764462
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(N2CCOCC2)cccc1)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O4/c24-21(17-5-1-2-6-18(17)23-11-13-25-14-12-23)22-10-9-16-15-26-19-7-3-4-8-20(19)27-16/h1-8,16H,9-15H2,(H,22,24)
• InChIKey: IABOHZMMKUDLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(morpholin-4-yl)benzamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.3081045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3716855
• LogD (pH = 7.4): 2.3716857
• Log P: 2.3716857
• 摩尔折射率: 103.1182 cm^3
• 极化性: 39.224728 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5