3-benzyl-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 456404
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CC=CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CC=CC1)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H22N2O2/c1-23-19-12-6-5-11-18(19)22(21(23)26,15-17-9-3-2-4-10-17)16-20(25)24-13-7-8-14-24/h2-12H,13-16H2,1H3
• InChIKey: MWBOYCMNLNJKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one
• 别名: 3-benzyl-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7339165
• LogD (pH = 7.4): 2.7339165
• Log P: 2.7339165
• 摩尔折射率: 102.7039 cm^3
• 极化性: 39.044342 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4