4-methoxy-3-[3-(2-methoxyphenoxy)propyl]-N-methylbenzamide

• ChemBase编号: 674909
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C(=O)(c1cc(c(cc1)OC)CCCOc1c(OC)cccc1)NC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)CCCOc1ccccc1OC)OC
• InChI: InChI=1S/C19H23NO4/c1-20-19(21)15-10-11-16(22-2)14(13-15)7-6-12-24-18-9-5-4-8-17(18)23-3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,20,21)
• InChIKey: RSEAKVXIUOOQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-[3-(2-methoxyphenoxy)propyl]-N-methylbenzamide
• IUPAC传统名: 4-methoxy-3-[3-(2-methoxyphenoxy)propyl]-N-methylbenzamide
• 别名: 4-methoxy-3-[3-(2-methoxyphenoxy)propyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.05803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0322511
• LogD (pH = 7.4): 3.0322514
• Log P: 3.0322514
• 摩尔折射率: 93.3913 cm^3
• 极化性: 35.75714 Å^3
• 极化表面积: 56.79 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: 3.33
• LOG S: -4.45
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 8