methyl 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]acetate

• ChemBase编号: 735043
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C18H21NO4/c1-21-16-6-5-13-9-15(4-3-14(13)10-16)17-11-19(7-8-23-17)12-18(20)22-2/h3-6,9-10,17H,7-8,11-12H2,1-2H3
• InChIKey: OMYCLROQDLTMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]acetate
• IUPAC传统名: methyl 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]acetate
• 别名: methyl [2-(6-methoxy-2-naphthyl)morpholin-4-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1329143
• LogD (pH = 7.4): 2.2105074
• Log P: 2.211592
• 摩尔折射率: 87.1125 cm^3
• 极化性: 35.486607 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5