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

• ChemBase编号: 398374
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCN(CCC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H29N3O2/c1-25-13-8-14-27(16-15-25)22(28)18-24(17-19-9-4-3-5-10-19)20-11-6-7-12-21(20)26(2)23(24)29/h3-7,9-12H,8,13-18H2,1-2H3
• InChIKey: YWVAPTMIJDVLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-1-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]indol-2-one
• 别名: 3-benzyl-1-methyl-3-[2-(4-methyl-1,4-diazepan-1-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): -0.23491994
• LogD (pH = 7.4): 1.5344181
• Log P: 2.2853053
• 摩尔折射率: 115.2698 cm^3
• 极化性: 44.49621 Å^3
• 极化表面积: 43.86 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: 3.33
• LOG S: -4.9
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4