N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 519671
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: N1(CC(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H30N4O3/c33-27-13-12-24(30-27)18-32(16-21-7-6-14-29-15-21)28(34)20-31-17-23-10-4-5-11-25(23)35-26(19-31)22-8-2-1-3-9-22/h1-11,14-15,24,26H,12-13,16-20H2,(H,30,33)/t24-,26?/m0/s1
• InChIKey: FKZLTUQUKXITCQ-QSAPEBAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.868762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76218456
• LogD (pH = 7.4): 2.1609282
• Log P: 2.3035128
• 摩尔折射率: 133.4927 cm^3
• 极化性: 52.026352 Å^3
• 极化表面积: 74.77 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: 3.0
• LOG S: -2.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7