2-methyl-4-{methyl[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}butan-2-ol

• ChemBase编号: 606861
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: c1(cc2c(cc1C)OCO2)CN(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1cc2OCOc2cc1C)CCC(O)(C)C
• InChI: InChI=1S/C15H23NO3/c1-11-7-13-14(19-10-18-13)8-12(11)9-16(4)6-5-15(2,3)17/h7-8,17H,5-6,9-10H2,1-4H3
• InChIKey: OSXXDIJLTHIDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{methyl[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}butan-2-ol
• IUPAC传统名: 2-methyl-4-{methyl[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}butan-2-ol
• 别名: 2-methyl-4-{methyl[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino}butan-2-ol

理论计算性质

JChem

• Acid pKa: 15.355157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9141663
• LogD (pH = 7.4): 0.78812903
• Log P: 2.1183069
• 摩尔折射率: 75.6235 cm^3
• 极化性: 29.58699 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.26
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5