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

• ChemBase编号: 639141
• 分子式: C24H27N3O6S
• 平均质量: 485.55268
• 单一同位素质量: 485.1620566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1occc1)CC2)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccco1
• InChI: InChI=1S/C24H27N3O6S/c1-16-20(34-15-25-16)8-13-33-19-14-22(29)27-11-10-26(9-7-18(27)23(19)24(30)31-2)21(28)6-5-17-4-3-12-32-17/h3-4,12,14-15H,5-11,13H2,1-2H3
• InChIKey: VPQLDNLASRJCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(furan-2-yl)propanoyl]-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(furan-2-yl)propanoyl]-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(2-furyl)propanoyl]-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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): 0.86560047
• LogD (pH = 7.4): 0.86684
• Log P: 0.8668558
• 摩尔折射率: 127.5408 cm^3
• 极化性: 47.765797 Å^3
• 极化表面积: 102.18 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: 1.46
• LOG S: -4.18
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8