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

• ChemBase编号: 851339
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3nc([nH]c3)CCCC)CCOc2cc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCOc2c(C1)cc(cc2)CN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C24H34N4O3/c1-3-4-7-23-25-14-20(26-23)17-27-11-12-31-22-9-8-18(13-19(22)16-27)15-28-10-5-6-21(28)24(29)30-2/h8-9,13-14,21H,3-7,10-12,15-17H2,1-2H3,(H,25,26)/t21-/m0/s1
• InChIKey: CEIHYOSSWUMEIG-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9068774
• LogD (pH = 7.4): 3.0066867
• Log P: 3.168687
• 摩尔折射率: 121.0924 cm^3
• 极化性: 47.308376 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.7
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6