3-{[2-(furan-2-yl)phenyl]methyl}-9-methoxy-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 577005
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c3occc3)cccc1)CC2)OC)C(=O)NCc1nccs1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C26H26N4O4S/c1-33-22-15-24(31)30-12-11-29(17-18-5-2-3-6-19(18)21-7-4-13-34-21)10-8-20(30)25(22)26(32)28-16-23-27-9-14-35-23/h2-7,9,13-15H,8,10-12,16-17H2,1H3,(H,28,32)
• InChIKey: MGVJTRYNHOVTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(furan-2-yl)phenyl]methyl}-9-methoxy-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-{[2-(furan-2-yl)phenyl]methyl}-9-methoxy-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[2-(2-furyl)benzyl]-9-methoxy-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.212581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.709166
• LogD (pH = 7.4): 0.9885809
• Log P: 1.4468607
• 摩尔折射率: 135.5773 cm^3
• 极化性: 52.149952 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.76
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6