N-(1,4-dioxan-2-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 499862
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c12c(n(c(c1CC(=O)NCC1OCCOC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC1COCCO1
• InChI: InChI=1S/C21H32N2O4/c1-5-6-23-14(2)16(20-17(23)10-21(3,4)11-18(20)24)9-19(25)22-12-15-13-26-7-8-27-15/h15H,5-13H2,1-4H3,(H,22,25)
• InChIKey: QYCSEXPDCSWRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.600602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8635092
• LogD (pH = 7.4): 1.8635093
• Log P: 1.8635093
• 摩尔折射率: 105.2744 cm^3
• 极化性: 40.38835 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.37
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4