N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 562234
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1([C@@H](C[C@@H](NC(=O)CN2Cc3c(OCC2)cccc3)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O3/c1-19-10-14(8-15(19)12-21)18-17(22)11-20-6-7-23-16-5-3-2-4-13(16)9-20/h2-5,14-15,21H,6-12H2,1H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: MVKHZAHAANXOSO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.8906765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2886121
• LogD (pH = 7.4): -0.9190005
• Log P: -0.18332542
• 摩尔折射率: 88.4466 cm^3
• 极化性: 34.68601 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.45
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4