methyl 7-oxo-9-(propan-2-yloxy)-3-(thian-4-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 518155
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C1CCSCC1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C1CCSCC1
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)25-16-12-17(22)21-9-8-20(14-5-10-26-11-6-14)7-4-15(21)18(16)19(23)24-3/h12-14H,4-11H2,1-3H3
• InChIKey: XRGPPRYHSGUAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(propan-2-yloxy)-3-(thian-4-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-7-oxo-3-(thian-4-yl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-(tetrahydro-2H-thiopyran-4-yl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 极化性: 40.327934 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3992033
• LogD (pH = 7.4): 0.37200207
• Log P: 1.1470203
• 摩尔折射率: 105.9603 cm^3

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.75