methyl 3-[2-(2-methoxyphenoxy)acetyl]-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 403053
• 分子式: C25H26N2O7S
• 平均质量: 498.54814
• 单一同位素质量: 498.14607218
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1c(OC)cccc1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C25H26N2O7S/c1-31-19-7-3-4-8-20(19)34-16-23(29)26-10-9-18-24(25(30)32-2)21(14-22(28)27(18)12-11-26)33-15-17-6-5-13-35-17/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: XNMAUYVGBFIHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-methoxyphenoxy)acetyl]-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(2-methoxyphenoxy)acetyl]-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methoxyphenoxy)acetyl]-7-oxo-9-(2-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 16.5668
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7444583
• LogD (pH = 7.4): 1.7444583
• Log P: 1.7444583
• 摩尔折射率: 130.5388 cm^3
• 极化性: 49.583214 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.77
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7