methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 794300
• 分子式: C21H27N3O5S
• 平均质量: 433.52118
• 单一同位素质量: 433.16714198
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nccs1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C21H27N3O5S/c1-27-21(26)20-16-5-7-23(13-18-22-6-11-30-18)8-9-24(16)19(25)12-17(20)29-14-15-4-2-3-10-28-15/h6,11-12,15H,2-5,7-10,13-14H2,1H3
• InChIKey: HTDQPLYPGOECFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-3-(1,3-thiazol-2-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08714841
• LogD (pH = 7.4): 0.81573164
• Log P: 0.8405672
• 摩尔折射率: 114.3435 cm^3
• 极化性: 43.55223 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.96
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6