{4-[(1-ethyl-1H-indol-6-yl)methyl]morpholin-3-yl}methanol

• ChemBase编号: 558233
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(COCC1)CO)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: OCC1COCCN1Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C16H22N2O2/c1-2-17-6-5-14-4-3-13(9-16(14)17)10-18-7-8-20-12-15(18)11-19/h3-6,9,15,19H,2,7-8,10-12H2,1H3
• InChIKey: OMSWTXMYORAIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-ethyl-1H-indol-6-yl)methyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[(1-ethylindol-6-yl)methyl]morpholin-3-yl}methanol
• 别名: {4-[(1-ethyl-1H-indol-6-yl)methyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3998329
• LogD (pH = 7.4): 1.6419586
• Log P: 1.7450532
• 摩尔折射率: 80.3695 cm^3
• 极化性: 32.30671 Å^3
• 极化表面积: 37.63 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: 2.13
• LOG S: -2.01
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 4