N-[(3-phenylphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 368756
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(C1OCCNC1)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(C1CNCCO1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N2O2/c21-18(17-13-19-9-10-22-17)20-12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-8,11,17,19H,9-10,12-13H2,(H,20,21)
• InChIKey: TXPIYYMRFHCYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.487096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1266674
• LogD (pH = 7.4): 1.5698063
• Log P: 2.0669925
• 摩尔折射率: 86.0655 cm^3
• 极化性: 35.05431 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.62
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4