2-methoxy-6-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)phenol

• ChemBase编号: 499000
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1c(c(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C19H22N2O2/c1-13-15-8-4-5-9-16(15)20-17(13)12-21(2)11-14-7-6-10-18(23-3)19(14)22/h4-10,20,22H,11-12H2,1-3H3
• InChIKey: XAHCTJQBQFFGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)phenol
• 别名: 2-methoxy-6-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.417394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.729889
• LogD (pH = 7.4): 2.4375925
• Log P: 3.2821527
• 摩尔折射率: 93.6626 cm^3
• 极化性: 37.108063 Å^3
• 极化表面积: 48.49 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: 3.31
• LOG S: -3.29
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5