2,6,6-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-propyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 351245
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N1CCOCC1
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c1-5-6-22-14(2)15(11-18(24)21-7-9-25-10-8-21)19-16(22)12-20(3,4)13-17(19)23/h5-13H2,1-4H3
• InChIKey: YLVSVCFNHVNKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,6-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-propyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2,6,6-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-propyl-5,7-dihydroindol-4-one
• 别名: 2,6,6-trimethyl-3-[2-(4-morpholinyl)-2-oxoethyl]-1-propyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0743937
• LogD (pH = 7.4): 2.0743937
• Log P: 2.0743937
• 摩尔折射率: 99.4574 cm^3
• 极化性: 37.841896 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.44
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2