1-(methoxymethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 500170
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H26N2O2/c1-12-8-15(17-16(9-12)13(2)14(3)21-17)10-20-18(22)19(11-23-4)6-5-7-19/h8-9,21H,5-7,10-11H2,1-4H3,(H,20,22)
• InChIKey: PNJNOJOHYTWXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.848609
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3857615
• LogD (pH = 7.4): 3.3857615
• Log P: 3.3857615
• 摩尔折射率: 93.3209 cm^3
• 极化性: 36.73439 Å^3
• 极化表面积: 54.12 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: 2
• Log P: 2.62
• LOG S: -3.73
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5