N-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}-2-methylpropanamide

• ChemBase编号: 486062
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CNC(=O)C(C)C)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)21(25)22-12-20(24)23-8-9-27-19(13-23)17-5-4-16-11-18(26-3)7-6-15(16)10-17/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3,(H,22,25)
• InChIKey: YSZUXPPSXUFAKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.03545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9528478
• LogD (pH = 7.4): 1.952847
• Log P: 1.952848
• 摩尔折射率: 102.5349 cm^3
• 极化性: 41.133366 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: 3.02
• LOG S: -4.48
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5