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

• ChemBase编号: 494493
• 分子式: C30H35N3O6
• 平均质量: 533.6154
• 单一同位素质量: 533.25258586
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)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)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C30H35N3O6/c1-4-31(5-2)29(35)21-39-26-18-32(17-22-11-13-25(37-3)14-12-22)28(34)20-33(19-26)30(36)24-9-6-8-23(16-24)27-10-7-15-38-27/h6-16,26H,4-5,17-21H2,1-3H3
• InChIKey: DYCQRYOHBSLPTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.37251
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3371801
• LogD (pH = 7.4): 2.3371804
• Log P: 2.3371804
• 摩尔折射率: 147.175 cm^3
• 极化性: 57.568237 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.41
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 7