2-{[4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 697688
• 分子式: C29H37N3O6
• 平均质量: 523.62058
• 单一同位素质量: 523.26823592
• SMILES: N1(C(=O)C2Cc3c(OC2)cccc3)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C29H37N3O6/c1-4-30(5-2)28(34)20-37-25-16-31(15-21-10-12-24(36-3)13-11-21)27(33)18-32(17-25)29(35)23-14-22-8-6-7-9-26(22)38-19-23/h6-13,23,25H,4-5,14-20H2,1-3H3
• InChIKey: CVPUEXTWNNSBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 19.258339
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6775632
• LogD (pH = 7.4): 1.6775632
• Log P: 1.6775632
• 摩尔折射率: 142.8514 cm^3
• 极化性: 55.462845 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -2.01
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 6