N-{3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-oxopropyl}acetamide

• ChemBase编号: 528397
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)CCNC(=O)C)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C20H24N2O4/c1-14(23)21-8-7-20(24)22-9-10-26-19(13-22)17-4-3-16-12-18(25-2)6-5-15(16)11-17/h3-6,11-12,19H,7-10,13H2,1-2H3,(H,21,23)
• InChIKey: WTUFTFCIIHUQKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9463385
• LogD (pH = 7.4): 0.94633853
• Log P: 0.94633853
• 摩尔折射率: 98.0329 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