methyl (2S)-1-{[4-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 426592
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(CC(CC)CC)CCOc2cc1
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2)CN1CCC[C@H]1C(=O)OC)CC
• InChI: InChI=1S/C22H34N2O3/c1-4-17(5-2)14-23-11-12-27-21-9-8-18(13-19(21)16-23)15-24-10-6-7-20(24)22(25)26-3/h8-9,13,17,20H,4-7,10-12,14-16H2,1-3H3/t20-/m0/s1
• InChIKey: RUVZBEFQKYLHEF-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[4-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03662728
• LogD (pH = 7.4): 2.375812
• Log P: 3.9019148
• 摩尔折射率: 108.7238 cm^3
• 极化性: 42.82339 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5