2-(diethylamino)-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 401225
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CN(CC)CC)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CCN(CC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC)CC
• InChI: InChI=1S/C21H28N2O3/c1-4-22(5-2)15-21(24)23-10-11-26-20(14-23)18-7-6-17-13-19(25-3)9-8-16(17)12-18/h6-9,12-13,20H,4-5,10-11,14-15H2,1-3H3
• InChIKey: XOLXBVLZGTYMIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09134874
• LogD (pH = 7.4): 1.6772258
• Log P: 2.4197235
• 摩尔折射率: 103.4562 cm^3
• 极化性: 41.470913 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6