N-{[(2S,4S)-4-fluoro-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-2-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 448927
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)COC
• Canonical SMILES: COCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CN1CCOc2c(C1)cccc2)F
• InChI: InChI=1S/C19H26FN3O4/c1-26-13-18(24)21-9-16-8-15(20)11-23(16)19(25)12-22-6-7-27-17-5-3-2-4-14(17)10-22/h2-5,15-16H,6-13H2,1H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: YONRMSYTJIKCNE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[(2S,4S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.539653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1256415
• LogD (pH = 7.4): -0.27467236
• Log P: -0.23946086
• 摩尔折射率: 97.4791 cm^3
• 极化性: 37.890755 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6