N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 820555
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H22N2O3/c23-17-11-14-5-1-3-7-16(14)20(17)21-19(24)13-22-9-10-25-18-8-4-2-6-15(18)12-22/h1-8,17,20,23H,9-13H2,(H,21,24)/t17-,20+/m0/s1
• InChIKey: GQKHCPLWXOETDU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-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-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.892352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9484094
• LogD (pH = 7.4): 1.6509488
• Log P: 1.6739569
• 摩尔折射率: 95.4533 cm^3
• 极化性: 37.21722 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3