4-(2-methoxy-4-methylbenzoyl)-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 660604
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C24H25NO4/c1-16-4-9-21(22(12-16)28-3)24(26)25-10-11-29-23(15-25)19-6-5-18-14-20(27-2)8-7-17(18)13-19/h4-9,12-14,23H,10-11,15H2,1-3H3
• InChIKey: JIMBMUYVJRHVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-4-methylbenzoyl)-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-(2-methoxy-4-methylbenzoyl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-(2-methoxy-4-methylbenzoyl)-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0245337
• LogD (pH = 7.4): 4.0245337
• Log P: 4.0245337
• 摩尔折射率: 112.7049 cm^3
• 极化性: 44.387836 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.33
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4