3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanamide

• ChemBase编号: 672987
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CCC(=O)N
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CCC(=O)N
• InChI: InChI=1S/C18H22N2O3/c1-22-16-5-4-13-10-15(3-2-14(13)11-16)17-12-20(8-9-23-17)7-6-18(19)21/h2-5,10-11,17H,6-9,12H2,1H3,(H2,19,21)
• InChIKey: ALPKIUDGBDNPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanamide
• IUPAC传统名: 3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanamide
• 别名: 3-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.440008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31546098
• LogD (pH = 7.4): 1.2359841
• Log P: 1.4957681
• 摩尔折射率: 88.865 cm^3
• 极化性: 35.936592 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 1.18
• LOG S: -2.5
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5