N-[2-(4-ethylmorpholin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 584621
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c2OCCc2ccc1)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C17H24N2O3/c1-2-19-9-11-21-14(12-19)6-8-18-17(20)15-5-3-4-13-7-10-22-16(13)15/h3-5,14H,2,6-12H2,1H3,(H,18,20)
• InChIKey: NNLNYVFFGRKTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75189924
• LogD (pH = 7.4): 0.87124336
• Log P: 1.2064582
• 摩尔折射率: 86.1837 cm^3
• 极化性: 32.94127 Å^3
• 极化表面积: 50.8 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: 1.09
• LOG S: -2.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5