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

• ChemBase编号: 613243
• 分子式: C21H30N2O6S
• 平均质量: 438.5377
• 单一同位素质量: 438.18245769
• SMILES: N1(C(=O)CCSC)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: CSCCC(=O)N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)CCC(=O)OC
• InChI: InChI=1S/C21H30N2O6S/c1-27-17-6-4-5-16(11-17)15-29-18-12-22(9-7-21(26)28-2)20(25)14-23(13-18)19(24)8-10-30-3/h4-6,11,18H,7-10,12-15H2,1-3H3
• InChIKey: SKKFYVZIZDNIII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443457
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8625584
• LogD (pH = 7.4): 0.8625585
• Log P: 0.8625585
• 摩尔折射率: 114.4143 cm^3
• 极化性: 44.892483 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.23
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8