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

• ChemBase编号: 430526
• 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)N1OCCCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCCO1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-16-18(14-21(26)24-12-5-6-13-27-24)22-19(10-7-11-20(22)25)23(16)15-17-8-3-2-4-9-17/h2-4,8-9H,5-7,10-15H2,1H3
• InChIKey: IKNQXJXJLBVWSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277445
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.107871
• LogD (pH = 7.4): 3.107871
• Log P: 3.107871
• 摩尔折射率: 105.5904 cm^3
• 极化性: 40.06482 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: 4.07
• LOG S: -4.6
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4