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

• ChemBase编号: 734394
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: n1(c2c(c(c1C)CC(=O)NCC1OCCOC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC1COCCO1)C
• InChI: InChI=1S/C22H34N2O4/c1-14(2)12-24-15(3)17(21-18(24)9-22(4,5)10-19(21)25)8-20(26)23-11-16-13-27-6-7-28-16/h14,16H,6-13H2,1-5H3,(H,23,26)
• InChIKey: IUXDMOPYNCRQLW-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-1-(2-methylpropyl)-4-oxo-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-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.6370735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.228482
• LogD (pH = 7.4): 2.228482
• Log P: 2.228482
• 摩尔折射率: 109.746 cm^3
• 极化性: 42.225647 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: 2.75
• LOG S: -4.3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5