N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 747773
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C17H17N3O3/c1-20-7-3-4-15(20)16(21)17(22)18-10-12-8-11-9-13(23-2)5-6-14(11)19-12/h3-9,19H,10H2,1-2H3,(H,18,22)
• InChIKey: PVNGWHJLUCVPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.210607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7163471
• LogD (pH = 7.4): 1.7163413
• Log P: 1.7163472
• 摩尔折射率: 86.5474 cm^3
• 极化性: 33.889954 Å^3
• 极化表面积: 76.12 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.22
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5