methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(5-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 394706
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc(cc1)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C24H30N4O4S/c1-17-6-7-19(33-17)16-27-9-8-20-23(24(30)31-3)21(13-22(29)28(20)11-10-27)32-12-4-5-18-14-25-26(2)15-18/h6-7,13-15H,4-5,8-12,16H2,1-3H3
• InChIKey: AGYXLQBTWIJHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(5-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-[(5-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-[(5-methyl-2-thienyl)methyl]-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): 0.28559813
• LogD (pH = 7.4): 2.041346
• Log P: 2.6897554
• 摩尔折射率: 141.7706 cm^3
• 极化性: 48.74193 Å^3
• 极化表面积: 76.9 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: 2.98
• LOG S: -4.66
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8