methyl 4-{[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}butanoate

• ChemBase编号: 748549
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCCC(=O)OC)C)ccc(c2)C
• Canonical SMILES: COC(=O)CCCC(=O)NCCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C19H28N2O4/c1-14-7-8-17-16(11-14)13-21(12-15(2)25-17)10-9-20-18(22)5-4-6-19(23)24-3/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,20,22)
• InChIKey: JQYRGUMPYRYVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}butanoate
• 别名: methyl 5-{[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.682869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.064022444
• LogD (pH = 7.4): 1.6548829
• Log P: 1.952631
• 摩尔折射率: 96.2119 cm^3
• 极化性: 37.642883 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.33
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7