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

• ChemBase编号: 344709
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2c(OCCN(C2)CCc2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-28-24(27)22-8-5-12-26(22)17-20-9-10-23-21(16-20)18-25(14-15-29-23)13-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,22H,5,8,11-15,17-18H2,1H3/t22-/m0/s1
• InChIKey: NOGWTHACJIQFTB-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[4-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(2-phenylethyl)-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): 0.075752564
• LogD (pH = 7.4): 2.6043174
• Log P: 3.7816086
• 摩尔折射率: 115.1452 cm^3
• 极化性: 44.98 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6