N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 391171
• 分子式: C29H37N3O6
• 平均质量: 523.62058
• 单一同位素质量: 523.26823592
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC(OCC(=O)N(CC)CC)CN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H37N3O6/c1-5-15-37-25-10-8-9-23(16-25)29(35)32-19-26(38-21-28(34)30(6-2)7-3)18-31(27(33)20-32)17-22-11-13-24(36-4)14-12-22/h5,8-14,16,26H,1,6-7,15,17-21H2,2-4H3
• InChIKey: OPUQIXOZRFCVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide
• 别名: 2-{[4-[3-(allyloxy)benzoyl]-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 18.37251
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.203287
• LogD (pH = 7.4): 2.203287
• Log P: 2.203287
• 摩尔折射率: 145.2738 cm^3
• 极化性: 55.726994 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.53
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9