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

• ChemBase编号: 385425
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCCOCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOCCC1)Cc1c2C(=O)CCCc2n(c1C)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-17-19(15-22(27)24-11-6-13-28-14-12-24)23-20(9-5-10-21(23)26)25(17)16-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-16H2,1H3
• InChIKey: QYQPSAPVVZKOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-benzyl-2-methyl-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-6,7-dihydro-5H-indol-4-one
• 别名: 1-benzyl-2-methyl-3-[2-(1,4-oxazepan-4-yl)-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): 2.39243
• LogD (pH = 7.4): 2.39243
• Log P: 2.39243
• 摩尔折射率: 110.6391 cm^3
• 极化性: 41.90568 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4