2-[ethyl(methyl)amino]-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 553223
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CN(CC)C)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CCN(CC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C20H26N2O3/c1-4-21(2)14-20(23)22-9-10-25-19(13-22)17-6-5-16-12-18(24-3)8-7-15(16)11-17/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3
• InChIKey: NKFRYUPBSRYGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethanone
• 别名: N-ethyl-2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19210134
• LogD (pH = 7.4): 1.5333593
• Log P: 2.0629156
• 摩尔折射率: 98.7076 cm^3
• 极化性: 39.625942 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.4
• LOG S: -4.6
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5