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

• ChemBase编号: 425620
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3c(c(OC)ccc3)OC)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C25H32N2O5/c1-29-23-8-4-6-19(24(23)30-2)16-26-12-13-32-22-10-9-18(14-20(22)17-26)15-27-11-5-7-21(27)25(28)31-3/h4,6,8-10,14,21H,5,7,11-13,15-17H2,1-3H3/t21-/m0/s1
• InChIKey: WAJMEVZMEZDXNM-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9225359
• LogD (pH = 7.4): 3.0047212
• Log P: 3.177605
• 摩尔折射率: 123.3166 cm^3
• 极化性: 48.242825 Å^3
• 极化表面积: 60.47 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: 7
• 质子供体: 0
• Log P: 3.81
• LOG S: -1.9
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5