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

• ChemBase编号: 611489
• 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(C(=O)CCc1c(ncs1)C)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C21H27N3O5S/c1-13(2)29-16-11-19(26)24-10-9-23(8-7-15(24)20(16)21(27)28-4)18(25)6-5-17-14(3)22-12-30-17/h11-13H,5-10H2,1-4H3
• InChIKey: RXMDXMLBRTVVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-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): 0.7224319
• LogD (pH = 7.4): 0.7227611
• Log P: 0.72276527
• 摩尔折射率: 114.8393 cm^3
• 极化性: 43.201927 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.85
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5