2-{4-[(2-phenylphenyl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 590873
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(Cc2c(c3ccccc3)cccc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H21NO3/c21-19(22)12-17-14-23-11-10-20(17)13-16-8-4-5-9-18(16)15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,21,22)
• InChIKey: SVILCTOUCPBYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-phenylphenyl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(2-phenylphenyl)methyl]morpholin-3-yl}acetic acid
• 别名: [4-(2-biphenylylmethyl)-3-morpholinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7141612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42447963
• LogD (pH = 7.4): 0.35246664
• Log P: 0.42612332
• 摩尔折射率: 89.2656 cm^3
• 极化性: 36.180866 Å^3
• 极化表面积: 49.77 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: 2.68
• LOG S: -5.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5