methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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: 754445
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#Cc1ccccc1)CC2)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H25N3O5S/c1-18-22(35-17-27-18)11-15-34-21-16-24(31)29-14-13-28(12-10-20(29)25(21)26(32)33-2)23(30)9-8-19-6-4-3-5-7-19/h3-7,16-17H,10-15H2,1-2H3
• InChIKey: HPEWMGAFNNQUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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): 2.0579023
• LogD (pH = 7.4): 2.0591419
• Log P: 2.0591576
• 摩尔折射率: 131.4776 cm^3
• 极化性: 49.72657 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -5.96
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7