N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 528279
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)C2Cc3c(OCC2)cccc3)cc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H24N2O3/c25-21-6-3-12-24(21)19-9-7-16(8-10-19)15-23-22(26)18-11-13-27-20-5-2-1-4-17(20)14-18/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,23,26)
• InChIKey: IOEWXXUCIOODIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[4-(2-oxopyrrolidin-1-yl)benzyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4373307
• LogD (pH = 7.4): 2.437331
• Log P: 2.437331
• 摩尔折射率: 103.4784 cm^3
• 极化性: 39.954315 Å^3
• 极化表面积: 58.64 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: 2.29
• LOG S: -3.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4