2-methyl-6-[(3-propylmorpholin-4-yl)methyl]phenol

• ChemBase编号: 358492
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: N1(Cc2c(c(ccc2)C)O)C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1cccc(c1O)C
• InChI: InChI=1S/C15H23NO2/c1-3-5-14-11-18-9-8-16(14)10-13-7-4-6-12(2)15(13)17/h4,6-7,14,17H,3,5,8-11H2,1-2H3
• InChIKey: STJVLAFCZPPDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(3-propylmorpholin-4-yl)methyl]phenol
• IUPAC传统名: 2-methyl-6-[(3-propylmorpholin-4-yl)methyl]phenol
• 别名: 2-methyl-6-[(3-propylmorpholin-4-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.248926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5486575
• LogD (pH = 7.4): 2.2999547
• Log P: 2.9107149
• 摩尔折射率: 74.2411 cm^3
• 极化性: 28.92045 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.16
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4