N,N-diethyl-2-{[4-(2-methoxypyridine-3-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 434673
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: N1(C(=O)c2c(nccc2)OC)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cccnc1OC)CC
• InChI: InChI=1S/C26H34N4O5/c1-4-28(5-2)24(32)19-35-21-16-29(15-13-20-10-7-6-8-11-20)23(31)18-30(17-21)26(33)22-12-9-14-27-25(22)34-3/h6-12,14,21H,4-5,13,15-19H2,1-3H3
• InChIKey: NXQQILXCDHUWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[4-(2-methoxypyridine-3-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[4-(2-methoxypyridine-3-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[4-[(2-methoxy-3-pyridinyl)carbonyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 18.41479
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2950914
• LogD (pH = 7.4): 1.2951537
• Log P: 1.2951546
• 摩尔折射率: 132.5595 cm^3
• 极化性: 50.734066 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -1.8
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 7