{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]morpholin-3-yl}methanol

• ChemBase编号: 839727
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C16H22N2O2/c1-11-12(2)17-16-13(4-3-5-15(11)16)8-18-6-7-20-10-14(18)9-19/h3-5,14,17,19H,6-10H2,1-2H3
• InChIKey: WITBHHQFACIRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,3-dimethyl-1H-indol-7-yl)methyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[(2,3-dimethyl-1H-indol-7-yl)methyl]morpholin-3-yl}methanol
• 别名: {4-[(2,3-dimethyl-1H-indol-7-yl)methyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.035749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20388415
• LogD (pH = 7.4): 1.6762296
• Log P: 1.8775519
• 摩尔折射率: 80.9151 cm^3
• 极化性: 32.22934 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.0
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 3