methyl 4-[6-(benzyloxy)-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]benzoate

• ChemBase编号: 326806
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C27H27N3O5/c1-34-27(33)23-11-9-22(10-12-23)26(32)30-17-24(35-19-20-6-3-2-4-7-20)16-29(25(31)18-30)15-21-8-5-13-28-14-21/h2-14,24H,15-19H2,1H3
• InChIKey: VOFFRXSZLYRQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[6-(benzyloxy)-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]benzoate
• IUPAC传统名: methyl 4-[6-(benzyloxy)-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]benzoate
• 别名: methyl 4-{[6-(benzyloxy)-3-oxo-4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 18.388056
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.393376
• LogD (pH = 7.4): 2.464639
• Log P: 2.4656484
• 摩尔折射率: 130.4683 cm^3
• 极化性: 49.938328 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.17
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7