{4-[(6-methoxynaphthalen-2-yl)methyl]morpholin-3-yl}methanol

• ChemBase编号: 730643
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: N1(C(COCC1)CO)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: OCC1COCCN1Cc1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C17H21NO3/c1-20-17-5-4-14-8-13(2-3-15(14)9-17)10-18-6-7-21-12-16(18)11-19/h2-5,8-9,16,19H,6-7,10-12H2,1H3
• InChIKey: YUBVBXROMBHDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(6-methoxynaphthalen-2-yl)methyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[(6-methoxynaphthalen-2-yl)methyl]morpholin-3-yl}methanol
• 别名: {4-[(6-methoxy-2-naphthyl)methyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4092004
• LogD (pH = 7.4): 1.758191
• Log P: 1.8976127
• 摩尔折射率: 82.5511 cm^3
• 极化性: 33.519276 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.36
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4