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

• ChemBase编号: 622586
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)C1(COC)CCC1)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C18H24N2O2/c1-13(16-11-14-7-4-5-8-15(14)19-16)20(2)17(21)18(12-22-3)9-6-10-18/h4-5,7-8,11,13,19H,6,9-10,12H2,1-3H3
• InChIKey: IVZIOJRBQBILGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7196095
• LogD (pH = 7.4): 2.7196095
• Log P: 2.7196095
• 摩尔折射率: 87.2818 cm^3
• 极化性: 35.13053 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.56
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5