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

• ChemBase编号: 507584
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCCOCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOCCC1)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H26N2O3/c1-24-20-11-6-5-10-19(20)23(22(24)27,16-18-8-3-2-4-9-18)17-21(26)25-12-7-14-28-15-13-25/h2-6,8-11H,7,12-17H2,1H3
• InChIKey: CILPTSROXSOPOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-1-methyl-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]indol-2-one
• 别名: 3-benzyl-1-methyl-3-[2-(1,4-oxazepan-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): 2.219685
• LogD (pH = 7.4): 2.219685
• Log P: 2.219685
• 摩尔折射率: 108.2942 cm^3
• 极化性: 41.81306 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: 3.14
• LOG S: -4.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4