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

• ChemBase编号: 561079
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C19H24N2O3/c1-20-19(22)7-8-21-9-10-24-18(13-21)16-4-3-15-12-17(23-2)6-5-14(15)11-16/h3-6,11-12,18H,7-10,13H2,1-2H3,(H,20,22)
• InChIKey: LXMHASAOKHLUIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.044474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11694259
• LogD (pH = 7.4): 1.4477279
• Log P: 1.7194442
• 摩尔折射率: 93.7617 cm^3
• 极化性: 37.78116 Å^3
• 极化表面积: 50.8 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: 1.84
• LOG S: -3.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5