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

• ChemBase编号: 418556
• 分子式: C24H28F2N2O4
• 平均质量: 446.4869264
• 单一同位素质量: 446.20171383
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3ccc(OC(F)F)cc3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C24H28F2N2O4/c1-30-23(29)21-3-2-10-28(21)15-18-6-9-22-19(13-18)16-27(11-12-31-22)14-17-4-7-20(8-5-17)32-24(25)26/h4-9,13,21,24H,2-3,10-12,14-16H2,1H3/t21-/m0/s1
• InChIKey: JZHCCCXPUDZXRE-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6385378
• LogD (pH = 7.4): 3.957836
• Log P: 4.2620344
• 摩尔折射率: 116.8623 cm^3
• 极化性: 45.158207 Å^3
• 极化表面积: 51.24 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: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6