(2R)-2-cyclohexyl-2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 692740
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)[C@@H](C1CCCCC1)O
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C18H24N2O3/c1-23-15-7-8-16-13(10-15)9-14(20-16)11-19-18(22)17(21)12-5-3-2-4-6-12/h7-10,12,17,20-21H,2-6,11H2,1H3,(H,19,22)/t17-/m1/s1
• InChIKey: NPYVQMVWDCMTRE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.863008
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.287944
• LogD (pH = 7.4): 2.2879426
• Log P: 2.2879443
• 摩尔折射率: 88.5949 cm^3
• 极化性: 35.716015 Å^3
• 极化表面积: 74.35 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: 3
• Log P: 2.8
• LOG S: -3.9
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5