[2,4,6-trimethyl-3-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)phenyl]methanol

• ChemBase编号: 511237
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: c1(c(c(cc(c1CO)C)C)CNCc1cc2c(OC(C2)C)cc1)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCc1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C21H27NO2/c1-13-7-14(2)20(12-23)16(4)19(13)11-22-10-17-5-6-21-18(9-17)8-15(3)24-21/h5-7,9,15,22-23H,8,10-12H2,1-4H3
• InChIKey: QIHUQGKBTIADEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)phenyl]methanol
• IUPAC传统名: [2,4,6-trimethyl-3-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)phenyl]methanol
• 别名: [2,4,6-trimethyl-3-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2297201
• LogD (pH = 7.4): 2.5865266
• Log P: 4.3277745
• 摩尔折射率: 100.0497 cm^3
• 极化性: 38.290104 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.6
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5