N-[2-(1H-indol-3-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 795293
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C1(C(=O)NCCc2c[nH]c3c2cccc3)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N2O2/c1-21-12-17(8-4-9-17)16(20)18-10-7-13-11-19-15-6-3-2-5-14(13)15/h2-3,5-6,11,19H,4,7-10,12H2,1H3,(H,18,20)
• InChIKey: CCUJHTZSXKULOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.728304
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4480186
• LogD (pH = 7.4): 2.4480186
• Log P: 2.4480186
• 摩尔折射率: 82.8438 cm^3
• 极化性: 33.286945 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.67
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6