3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 657714
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(N(CC1OCCC1)CCOC)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)c1ccc(cc1)O)CC1CCCO1
• InChI: InChI=1S/C21H25NO4/c1-25-13-11-22(15-20-6-3-12-26-20)21(24)18-5-2-4-17(14-18)16-7-9-19(23)10-8-16/h2,4-5,7-10,14,20,23H,3,6,11-13,15H2,1H3
• InChIKey: HLNRUPOCFGGMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4'-hydroxy-N-(2-methoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9864929
• LogD (pH = 7.4): 2.9850233
• Log P: 2.9865117
• 摩尔折射率: 101.3451 cm^3
• 极化性: 40.09429 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.89
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7