6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 313372
• 分子式: C25H32N2O7
• 平均质量: 472.53078
• 单一同位素质量: 472.22095137
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H32N2O7/c1-30-19-8-6-17(7-9-19)13-26-14-20(31-2)15-27(16-24(26)29)23(28)12-18-10-21(32-3)25(34-5)22(11-18)33-4/h6-11,20H,12-16H2,1-5H3
• InChIKey: JWZVZCXXPHXYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,4-diazepan-2-one
• 别名: 6-methoxy-1-(4-methoxybenzyl)-4-[(3,4,5-trimethoxyphenyl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400934
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.304851
• LogD (pH = 7.4): 1.3048512
• Log P: 1.3048512
• 摩尔折射率: 125.8915 cm^3
• 极化性: 48.991474 Å^3
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.5
• LOG S: -1.91
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 4