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

• ChemBase编号: 493616
• 分子式: C21H24N2O7S
• 平均质量: 448.48946
• 单一同位素质量: 448.13042212
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(=O)OC)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCc1ccsc1
• InChI: InChI=1S/C21H24N2O7S/c1-28-19(26)4-3-17(24)22-7-5-15-20(21(27)29-2)16(11-18(25)23(15)9-8-22)30-12-14-6-10-31-13-14/h6,10-11,13H,3-5,7-9,12H2,1-2H3
• InChIKey: LHKRWKOEFUPAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22354326
• LogD (pH = 7.4): 0.22354333
• Log P: 0.22354333
• 摩尔折射率: 113.9918 cm^3
• 极化性: 43.150253 Å^3
• 极化表面积: 102.45 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: 1.51
• LOG S: -3.48
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 7