methyl 2-[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]benzoate

• ChemBase编号: 840902
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)c2c(C(=O)OC)cccc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C26H31N3O6/c1-33-26(32)23-7-3-2-6-22(23)25(31)29-16-21(35-18-20-5-4-10-27-13-20)15-28(24(30)17-29)14-19-8-11-34-12-9-19/h2-7,10,13,19,21H,8-9,11-12,14-18H2,1H3
• InChIKey: WNSGQTYAJPXSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]benzoate
• IUPAC传统名: methyl 2-[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]benzoate
• 别名: methyl 2-{[3-oxo-6-(3-pyridinylmethoxy)-4-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-1-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 18.433159
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1028147
• LogD (pH = 7.4): 1.1621368
• Log P: 1.1629622
• 摩尔折射率: 129.1492 cm^3
• 极化性: 49.560417 Å^3
• 极化表面积: 98.27 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: 2.19
• LOG S: -2.82
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 7