methyl 3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propanoate

• ChemBase编号: 408417
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c2c(ccc1)cccc2)CC1OCCN(CCC(=O)OC)C1
• Canonical SMILES: COC(=O)CCN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H23NO3/c1-22-19(21)9-10-20-11-12-23-17(14-20)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-14H2,1H3
• InChIKey: KSIPWSWZRQODLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propanoate
• IUPAC传统名: methyl 3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propanoate
• 别名: methyl 3-[2-(1-naphthylmethyl)-4-morpholinyl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.210973
• LogD (pH = 7.4): 2.6896255
• Log P: 2.8949373
• 摩尔折射率: 90.1037 cm^3
• 极化性: 36.600334 Å^3
• 极化表面积: 38.77 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: 3.3
• LOG S: -3.3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6