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

• ChemBase编号: 373563
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3c(F)cccc3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-28-23(27)21-7-4-10-26(21)14-17-8-9-22-19(13-17)16-25(11-12-29-22)15-18-5-2-3-6-20(18)24/h2-3,5-6,8-9,13,21H,4,7,10-12,14-16H2,1H3/t21-/m0/s1
• InChIKey: IVCAVEOGZLDZQX-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({4-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(2-fluorobenzyl)-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): 1.4311285
• LogD (pH = 7.4): 3.4715326
• Log P: 3.6356492
• 摩尔折射率: 110.6066 cm^3
• 极化性: 42.859108 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.53
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5