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

• ChemBase编号: 462623
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(ccs1)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C24H28N4O5S/c1-16-7-12-34-22(16)23(30)27-8-6-18-21(24(31)32-3)19(13-20(29)28(18)10-9-27)33-11-4-5-17-14-25-26(2)15-17/h7,12-15H,4-6,8-11H2,1-3H3
• InChIKey: GAHLMZCCUHTTBA-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-(3-methylthiophene-2-carbonyl)-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-(3-methylthiophene-2-carbonyl)-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-[(3-methyl-2-thienyl)carbonyl]-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): 1.9137881
• LogD (pH = 7.4): 1.9139102
• Log P: 1.9139117
• 摩尔折射率: 142.0846 cm^3
• 极化性: 48.28373 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.86
• LOG S: -5.39
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7