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

• ChemBase编号: 334769
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCOCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-16-18(14-21(26)23-10-12-27-13-11-23)22-19(8-5-9-20(22)25)24(16)15-17-6-3-2-4-7-17/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: XTFQBRWEFRMCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3324702
• LogD (pH = 7.4): 2.3324704
• Log P: 2.3324704
• 摩尔折射率: 105.7737 cm^3
• 极化性: 40.064827 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: 3.73
• LOG S: -3.38
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4