methyl 3-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 355566
• 分子式: C25H24N2O6S
• 平均质量: 480.53286
• 单一同位素质量: 480.1355075
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1Oc3c(C1)cccc3)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C25H24N2O6S/c1-31-25(30)23-18-6-8-26(24(29)21-12-17-4-2-3-5-19(17)33-21)9-10-27(18)22(28)13-20(23)32-14-16-7-11-34-15-16/h2-5,7,11,13,15,21H,6,8-10,12,14H2,1H3
• InChIKey: KMQRMLXJLSHXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-7-oxo-9-(3-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 2.021535
• Log P: 2.021535
• 摩尔折射率: 127.3464 cm^3
• 极化性: 48.14706 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.679976
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.021535

Provided by Chembridge

• Log P: 2.78
• LOG S: -4.35
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0