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

• ChemBase编号: 386457
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CN2CCOCC2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-25-19-5-4-16-12-18(3-2-17(16)13-19)20-14-23(8-11-27-20)21(24)15-22-6-9-26-10-7-22/h2-5,12-13,20H,6-11,14-15H2,1H3
• InChIKey: RAKKOFIBAMZMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(morpholin-4-yl)ethanone
• 别名: 2-(6-methoxy-2-naphthyl)-4-(morpholin-4-ylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1661985
• LogD (pH = 7.4): 1.4816532
• Log P: 1.4876071
• 摩尔折射率: 103.0335 cm^3
• 极化性: 41.416443 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4