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

• ChemBase编号: 827125
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#Cc1ccccc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C27H28N4O5/c1-29-19-21(18-28-29)9-6-16-36-23-17-25(33)31-15-14-30(13-12-22(31)26(23)27(34)35-2)24(32)11-10-20-7-4-3-5-8-20/h3-5,7-8,17-19H,6,9,12-16H2,1-2H3
• InChIKey: YYGXPBCGQPNCMS-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-(3-phenylprop-2-ynoyl)-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-(3-phenylprop-2-ynoyl)-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-(3-phenyl-2-propynoyl)-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): 2.0088603
• LogD (pH = 7.4): 2.0089824
• Log P: 2.008984
• 摩尔折射率: 145.2876 cm^3
• 极化性: 50.583046 Å^3
• 极化表面积: 93.97 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: 1.95
• LOG S: -6.31
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8