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

• ChemBase编号: 375777
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sccc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C23H28N4O4S/c1-25-15-17(14-24-25)5-3-11-31-20-13-21(28)27-10-9-26(16-18-6-4-12-32-18)8-7-19(27)22(20)23(29)30-2/h4,6,12-15H,3,5,7-11,16H2,1-2H3
• InChIKey: BXWISTZUBRJRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-(thiophen-2-ylmethyl)-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]-7-oxo-3-(thiophen-2-ylmethyl)-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]-7-oxo-3-(2-thienylmethyl)-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): -0.15681525
• LogD (pH = 7.4): 1.5542321
• Log P: 2.0438948
• 摩尔折射率: 136.7143 cm^3
• 极化性: 46.985374 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: 2.48
• LOG S: -4.0
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8