2-(morpholin-2-yl)-N-[(3-phenylphenyl)methyl]acetamide

• ChemBase编号: 329102
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(CC1OCCNC1)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(CC1CNCCO1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(12-18-14-20-9-10-23-18)21-13-15-5-4-8-17(11-15)16-6-2-1-3-7-16/h1-8,11,18,20H,9-10,12-14H2,(H,21,22)
• InChIKey: VWNCKRKPFKLRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-N-[(3-phenylphenyl)methyl]acetamide
• IUPAC传统名: 2-(morpholin-2-yl)-N-[(3-phenylphenyl)methyl]acetamide
• 别名: N-(biphenyl-3-ylmethyl)-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.857911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.61488444
• LogD (pH = 7.4): 1.0739436
• Log P: 2.1518161
• 摩尔折射率: 90.6898 cm^3
• 极化性: 36.90067 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 1.4
• LOG S: -2.66
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5