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

• ChemBase编号: 841074
• 分子式: C22H23N3O6S
• 平均质量: 457.49952
• 单一同位素质量: 457.13075647
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(onc1C)C)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H23N3O6S/c1-13-19(14(2)31-23-13)21(27)24-6-4-16-20(22(28)29-3)17(10-18(26)25(16)8-7-24)30-11-15-5-9-32-12-15/h5,9-10,12H,4,6-8,11H2,1-3H3
• InChIKey: BUPGFGWHPSLQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(dimethyl-1,2-oxazole-4-carbonyl)-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-(dimethyl-1,2-oxazole-4-carbonyl)-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): 0.80242854
• LogD (pH = 7.4): 0.8024377
• Log P: 0.80243784
• 摩尔折射率: 120.1831 cm^3
• 极化性: 43.91122 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -5.06
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5