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

• ChemBase编号: 666399
• 分子式: C26H32N2O7
• 平均质量: 484.54148
• 单一同位素质量: 484.22095137
• SMILES: N1(C(=O)C(Oc2ccccc2)C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C26H32N2O7/c1-19(35-21-9-5-4-6-10-21)26(31)28-16-23(34-18-20-8-7-11-22(14-20)32-2)15-27(24(29)17-28)13-12-25(30)33-3/h4-11,14,19,23H,12-13,15-18H2,1-3H3
• InChIKey: PORFLKHVNQJMDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.890083
• LogD (pH = 7.4): 1.8900831
• Log P: 1.8900831
• 摩尔折射率: 127.7891 cm^3
• 极化性: 50.243443 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
• Acid pKa: 17.177666

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.98
• LOG S: -2.31
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 9