2-methyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 457183
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H22N2O3/c1-12-6-3-4-9-17(12)25-14-10-22(11-14)20(24)18-13(2)21-15-7-5-8-16(23)19(15)18/h3-4,6,9,14,21H,5,7-8,10-11H2,1-2H3
• InChIKey: BRBFEWUNOFJCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.8949995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.668369
• LogD (pH = 7.4): 2.6683571
• Log P: 2.6683693
• 摩尔折射率: 96.4331 cm^3
• 极化性: 36.168034 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.54
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3