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

• ChemBase编号: 359544
• 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(Cc3cc(cc(c3)OC)OC)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C25H32N2O5/c1-29-21-12-19(13-22(14-21)30-2)15-26-9-10-32-24-7-6-18(11-20(24)17-26)16-27-8-4-5-23(27)25(28)31-3/h6-7,11-14,23H,4-5,8-10,15-17H2,1-3H3/t23-/m0/s1
• InChIKey: CRVOUBGEXWIONR-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({4-[(3,5-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(3,5-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): 0.81541413
• LogD (pH = 7.4): 2.9765742
• Log P: 3.177605
• 摩尔折射率: 123.3166 cm^3
• 极化性: 48.241108 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: -2.09
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5