N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide

• ChemBase编号: 720787
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(cc(ccc1OCC(=O)NCC1Oc2c(OC1)cccc2)c1ccccc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1ccccc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H28N2O4/c1-28(2)16-21-14-20(19-8-4-3-5-9-19)12-13-23(21)31-18-26(29)27-15-22-17-30-24-10-6-7-11-25(24)32-22/h3-14,22H,15-18H2,1-2H3,(H,27,29)
• InChIKey: JPMVTIKFIIUXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.00819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0370889
• LogD (pH = 7.4): 2.811223
• Log P: 3.673534
• 摩尔折射率: 123.7202 cm^3
• 极化性: 49.648804 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.36
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7