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

• ChemBase编号: 389395
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3c(OCC=C)cccc3)CCOc2cc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2)CN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C26H32N2O4/c1-3-14-31-24-9-5-4-7-21(24)18-27-13-15-32-25-11-10-20(16-22(25)19-27)17-28-12-6-8-23(28)26(29)30-2/h3-5,7,9-11,16,23H,1,6,8,12-15,17-19H2,2H3/t23-/m0/s1
• InChIKey: ADIAKTQEAOYDCK-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[2-(allyloxy)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): 1.5632498
• LogD (pH = 7.4): 3.8152885
• Log P: 4.066526
• 摩尔折射率: 126.0161 cm^3
• 极化性: 49.16734 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 4.85
• LOG S: -2.73
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8