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

• ChemBase编号: 428424
• 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(cc(cc3)OC)OC)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H32N2O5/c1-29-21-8-7-19(24(14-21)30-2)16-26-11-12-32-23-9-6-18(13-20(23)17-26)15-27-10-4-5-22(27)25(28)31-3/h6-9,13-14,22H,4-5,10-12,15-17H2,1-3H3/t22-/m0/s1
• InChIKey: BFXWJWCFFGIUIU-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({4-[(2,4-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({4-[(2,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(2,4-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): 0.9464788
• LogD (pH = 7.4): 3.0094233
• Log P: 3.177605
• 摩尔折射率: 123.3166 cm^3
• 极化性: 48.241287 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: 4.16
• LOG S: -2.01
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5