methyl 3-{4-[2-(3-methoxyphenyl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 520510
• 分子式: C26H32N2O7
• 平均质量: 484.54148
• 单一同位素质量: 484.22095137
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H32N2O7/c1-32-21-8-4-6-19(12-21)14-24(29)28-16-23(35-18-20-7-5-9-22(13-20)33-2)15-27(25(30)17-28)11-10-26(31)34-3/h4-9,12-13,23H,10-11,14-18H2,1-3H3
• InChIKey: JGBFMOODXJAGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-(3-methoxyphenyl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-(3-methoxyphenyl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-{6-[(3-methoxybenzyl)oxy]-4-[(3-methoxyphenyl)acetyl]-2-oxo-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 19.443045
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4810838
• LogD (pH = 7.4): 1.4810838
• Log P: 1.4810838
• 摩尔折射率: 128.5182 cm^3
• 极化性: 50.240326 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.95
• LOG S: -2.73
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 8