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

• ChemBase编号: 346740
• 分子式: C24H30N2O6S
• 平均质量: 474.5698
• 单一同位素质量: 474.18245769
• SMILES: N1(C(=O)CCc2sccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C24H30N2O6S/c1-30-19-6-3-5-18(13-19)17-32-20-14-25(11-10-24(29)31-2)23(28)16-26(15-20)22(27)9-8-21-7-4-12-33-21/h3-7,12-13,20H,8-11,14-17H2,1-2H3
• InChIKey: ASQUCIRUWWOGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443468
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.996205
• LogD (pH = 7.4): 1.9962051
• Log P: 1.9962051
• 摩尔折射率: 123.6999 cm^3
• 极化性: 48.243084 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: 4.23
• LOG S: -3.26
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9