2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 338070
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1oc(cc1)C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H20N2O4/c1-11-4-5-13(24-11)10-20(2)17(21)9-15-14-7-6-12(23-3)8-16(14)19-18(15)22/h4-8,15H,9-10H2,1-3H3,(H,19,22)
• InChIKey: ORMURCZPUWEWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.612047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2063826
• LogD (pH = 7.4): 1.2063801
• Log P: 1.2063828
• 摩尔折射率: 90.6578 cm^3
• 极化性: 33.819572 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.13
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5