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

• ChemBase编号: 784737
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(Cc2cc(c3ccc(CC(=O)N)cc3)ccc2)CCOCC1
• Canonical SMILES: NC(=O)Cc1ccc(cc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H22N2O2/c20-19(22)13-15-4-6-17(7-5-15)18-3-1-2-16(12-18)14-21-8-10-23-11-9-21/h1-7,12H,8-11,13-14H2,(H2,20,22)
• InChIKey: QNLRGMRAKBMZFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.386818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45322248
• LogD (pH = 7.4): 1.9540241
• Log P: 2.174173
• 摩尔折射率: 91.9412 cm^3
• 极化性: 36.896614 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.45
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5