N-benzyl-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 348948
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(CC(=O)N(C[C@H]2NC(=O)CC2)Cc2ccccc2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C25H31N3O4/c1-18-13-27(15-20-8-10-22(31-2)12-23(20)32-18)17-25(30)28(14-19-6-4-3-5-7-19)16-21-9-11-24(29)26-21/h3-8,10,12,18,21H,9,11,13-17H2,1-2H3,(H,26,29)/t18?,21-/m0/s1
• InChIKey: CBPADZFLWWKSJX-ZYZRXSCRSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: N-benzyl-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• 别名: N-benzyl-2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.203809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0054615
• LogD (pH = 7.4): 1.9501933
• Log P: 1.9958489
• 摩尔折射率: 122.2488 cm^3
• 极化性: 47.696823 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -1.72
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6