3-[4-(1-ethoxyethyl)phenyl]-4-methoxy-N-methylbenzamide

• ChemBase编号: 506614
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(cc(C(=O)NC)ccc1OC)c1ccc(cc1)C(OCC)C
• Canonical SMILES: CCOC(c1ccc(cc1)c1cc(ccc1OC)C(=O)NC)C
• InChI: InChI=1S/C19H23NO3/c1-5-23-13(2)14-6-8-15(9-7-14)17-12-16(19(21)20-3)10-11-18(17)22-4/h6-13H,5H2,1-4H3,(H,20,21)
• InChIKey: TZGDBHXMZYYZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethoxyethyl)phenyl]-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-[4-(1-ethoxyethyl)phenyl]-4-methoxy-N-methylbenzamide
• 别名: 4'-(1-ethoxyethyl)-6-methoxy-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.182005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1862757
• LogD (pH = 7.4): 3.186276
• Log P: 3.186276
• 摩尔折射率: 92.367 cm^3
• 极化性: 36.536472 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.18
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6