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

• ChemBase编号: 490004
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H24N2O2/c1-14-12-15-6-3-4-7-16(15)20(14)11-10-19-17(21)18(13-22-2)8-5-9-18/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,19,21)
• InChIKey: MAWFDXQQMZNODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.051792 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.931858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6598425
• LogD (pH = 7.4): 2.6598425
• Log P: 2.6598425
• 摩尔折射率: 87.6116 cm^3

Provided by Chembridge

• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.29