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

• ChemBase编号: 716091
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCCNCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNCCC1)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-25-20-11-6-5-10-19(20)23(22(25)28,16-18-8-3-2-4-9-18)17-21(27)26-14-7-12-24-13-15-26/h2-6,8-11,24H,7,12-17H2,1H3
• InChIKey: NPWBZFFIDKIIGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97693497
• LogD (pH = 7.4): 0.6557646
• Log P: 1.9022573
• 摩尔折射率: 109.9751 cm^3
• 极化性: 42.652554 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4