methyl 3-[(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-oxo-1,4-diazepan-1-yl)methyl]benzoate

• ChemBase编号: 318409
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCC(=O)N(Cc3cc(C(=O)OC)ccc3)CC2)cc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H30N4O4/c1-19-15-20(2)31(28-19)18-21-7-9-23(10-8-21)26(33)29-12-11-25(32)30(14-13-29)17-22-5-4-6-24(16-22)27(34)35-3/h4-10,15-16H,11-14,17-18H2,1-3H3
• InChIKey: GNNXLTGSAPFGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-oxo-1,4-diazepan-1-yl)methyl]benzoate
• IUPAC传统名: methyl 3-[(4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-7-oxo-1,4-diazepan-1-yl)methyl]benzoate
• 别名: methyl 3-[(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-7-oxo-1,4-diazepan-1-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6635656
• LogD (pH = 7.4): 2.6662986
• Log P: 2.6663337
• 摩尔折射率: 145.2555 cm^3
• 极化性: 50.39641 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -5.05
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6