methyl (2S)-1-({4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 417807
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1Cc2c(OCC1)ccc(CN1[C@H](C(=O)OC)CCC1)c2
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C27H30N2O5/c1-18-5-7-25-22(12-18)26(30)21(17-34-25)16-28-10-11-33-24-8-6-19(13-20(24)15-28)14-29-9-3-4-23(29)27(31)32-2/h5-8,12-13,17,23H,3-4,9-11,14-16H2,1-2H3/t23-/m0/s1
• InChIKey: PVTGXSAQMHHZPY-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({4-[(6-methyl-4-oxochromen-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-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): 2.499019
• LogD (pH = 7.4): 3.5500937
• Log P: 3.5847325
• 摩尔折射率: 129.9774 cm^3
• 极化性: 50.254993 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.89
• LOG S: -2.8
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5