3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 565885
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCN1Cc2c(C1=O)cccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O3/c25-21(9-11-24-15-18-6-1-3-7-19(18)22(24)26)23-14-16-10-12-27-20-8-4-2-5-17(20)13-16/h1-8,16H,9-15H2,(H,23,25)
• InChIKey: TXOXIXBQXCWOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(1-oxo-3H-isoindol-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.068907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3456666
• LogD (pH = 7.4): 2.3456666
• Log P: 2.3456666
• 摩尔折射率: 104.1591 cm^3
• 极化性: 39.74913 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5