4-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine

• ChemBase编号: 721677
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c(cc(cc1OC)c1ccc(N2CCOCC2)cc1)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C19H23NO4/c1-21-17-12-15(13-18(22-2)19(17)23-3)14-4-6-16(7-5-14)20-8-10-24-11-9-20/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: ZDISCIJBWZWYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine
• IUPAC传统名: 4-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine
• 别名: 4-(3',4',5'-trimethoxybiphenyl-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0369787
• LogD (pH = 7.4): 3.0370004
• Log P: 3.037001
• 摩尔折射率: 94.0869 cm^3
• 极化性: 37.29361 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.29
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5