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

• ChemBase编号: 479564
• 分子式: C25H31ClN2O5
• 平均质量: 474.97704
• 单一同位素质量: 474.19214978
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3c(c(c(cc3)OC)OC)Cl)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C25H31ClN2O5/c1-30-22-9-7-18(23(26)24(22)31-2)15-27-11-12-33-21-8-6-17(13-19(21)16-27)14-28-10-4-5-20(28)25(29)32-3/h6-9,13,20H,4-5,10-12,14-16H2,1-3H3/t20-/m0/s1
• InChIKey: LNVZRFRCPMWTFH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({4-[(2-chloro-3,4-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-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(2-chloro-3,4-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): 2.0166624
• LogD (pH = 7.4): 3.6868994
• Log P: 3.7816496
• 摩尔折射率: 128.1214 cm^3
• 极化性: 50.14976 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: 4.37
• LOG S: -2.48
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5