3-benzyl-1-methyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 675305
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O3/c1-23-19-10-6-5-9-18(19)22(21(23)26,15-17-7-3-2-4-8-17)16-20(25)24-11-13-27-14-12-24/h2-10H,11-16H2,1H3
• InChIKey: UGBWVRVNHFAKKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1597254
• LogD (pH = 7.4): 2.1597254
• Log P: 2.1597254
• 摩尔折射率: 103.4288 cm^3
• 极化性: 39.97145 Å^3
• 极化表面积: 49.85 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: 3.0
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4