2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 372954
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(cc(ccc1OCC(=O)NCC1OCCC1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCC1CCCO1)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-24(2)15-19-13-18(17-7-4-3-5-8-17)10-11-21(19)27-16-22(25)23-14-20-9-6-12-26-20/h3-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-2H3,(H,23,25)
• InChIKey: IQEUQNXJQOEOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.218245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.081057385
• LogD (pH = 7.4): 1.8551917
• Log P: 2.7175024
• 摩尔折射率: 107.2583 cm^3
• 极化性: 43.07988 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7