N-{3-[2-(morpholin-4-ylmethyl)phenoxy]phenyl}acetamide

• ChemBase编号: 478135
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(Oc2cc(NC(=O)C)ccc2)cccc1)CN1CCOCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)Oc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H22N2O3/c1-15(22)20-17-6-4-7-18(13-17)24-19-8-3-2-5-16(19)14-21-9-11-23-12-10-21/h2-8,13H,9-12,14H2,1H3,(H,20,22)
• InChIKey: LQYBDBDVFQLHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(morpholin-4-ylmethyl)phenoxy]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(morpholin-4-ylmethyl)phenoxy]phenyl}acetamide
• 别名: N-{3-[2-(morpholin-4-ylmethyl)phenoxy]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.915248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5363816
• LogD (pH = 7.4): 2.3978767
• Log P: 2.4341397
• 摩尔折射率: 94.779 cm^3
• 极化性: 36.227226 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: 2.38
• LOG S: -3.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5