4-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N-methyl-4-oxobutanamide

• ChemBase编号: 824390
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)CCC(=O)NC)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H24N2O4/c1-21-19(23)7-8-20(24)22-9-10-26-18(13-22)16-4-3-15-12-17(25-2)6-5-14(15)11-16/h3-6,11-12,18H,7-10,13H2,1-2H3,(H,21,23)
• InChIKey: MAOMBYOCNDTBCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0562052
• LogD (pH = 7.4): 1.0562053
• Log P: 1.0562053
• 摩尔折射率: 98.1422 cm^3
• 极化性: 39.291416 Å^3
• 极化表面积: 67.87 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: 1.92
• LOG S: -3.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5