[4-(1,3,7-trimethyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 676378
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C18H24N2O3/c1-12-5-4-6-15-13(2)17(19(3)16(12)15)18(22)20-7-8-23-11-14(9-20)10-21/h4-6,14,21H,7-11H2,1-3H3
• InChIKey: REJFJFIRAGPQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(1,3,7-trimethyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(1,3,7-trimethylindole-2-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6857034
• LogD (pH = 7.4): 1.6857036
• Log P: 1.6857036
• 摩尔折射率: 90.7971 cm^3
• 极化性: 35.28899 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.02
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2