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

• ChemBase编号: 479324
• 分子式: C27H32N2O7
• 平均质量: 496.55218
• 单一同位素质量: 496.22095137
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C27H32N2O7/c1-34-22-10-6-7-20(15-22)19-36-23-16-28(14-13-27(33)35-2)26(32)18-29(17-23)25(31)12-11-24(30)21-8-4-3-5-9-21/h3-10,15,23H,11-14,16-19H2,1-2H3
• InChIKey: KXWUPDYJTCEPTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.928212
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3835169
• LogD (pH = 7.4): 1.383517
• Log P: 1.383517
• 摩尔折射率: 132.0435 cm^3
• 极化性: 51.460228 Å^3
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.73
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 10