N-methyl-2-(oxolan-2-ylmethoxy)-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 629897
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(N(Cc1ccc(Oc2ccccc2)cc1)C)COCC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)COCC1CCCO1
• InChI: InChI=1S/C21H25NO4/c1-22(21(23)16-24-15-20-8-5-13-25-20)14-17-9-11-19(12-10-17)26-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
• InChIKey: FOARDMXTPYXLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxolan-2-ylmethoxy)-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(oxolan-2-ylmethoxy)-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: N-methyl-N-(4-phenoxybenzyl)-2-(tetrahydro-2-furanylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.807043
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8862915
• LogD (pH = 7.4): 2.8862915
• Log P: 2.8862915
• 摩尔折射率: 99.8208 cm^3
• 极化性: 39.08867 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 3.05
• LOG S: -4.4
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8