2-methoxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 740833
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(C(=O)C(OC)(C)C)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C20H25NO4/c1-20(2,24-4)19(22)21-9-10-25-18(13-21)16-6-5-15-12-17(23-3)8-7-14(15)11-16/h5-8,11-12,18H,9-10,13H2,1-4H3
• InChIKey: ZHDUAZVNRPYENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-methoxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-methylpropan-1-one
• 别名: 4-(2-methoxy-2-methylpropanoyl)-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): 2.6420176
• LogD (pH = 7.4): 2.6420176
• Log P: 2.6420176
• 摩尔折射率: 96.1906 cm^3
• 极化性: 38.778492 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: 3.42
• LOG S: -4.62
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4