methyl 7-oxo-3-(oxolane-2-carbonyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 337383
• 分子式: C22H26N2O6S
• 平均质量: 446.51664
• 单一同位素质量: 446.15115756
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1OCCC1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C22H26N2O6S/c1-28-22(27)20-16-4-7-23(21(26)17-3-2-10-29-17)8-9-24(16)19(25)13-18(20)30-11-5-15-6-12-31-14-15/h6,12-14,17H,2-5,7-11H2,1H3
• InChIKey: MMJPGBIOUYWYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(oxolane-2-carbonyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(oxolane-2-carbonyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(tetrahydro-2-furanylcarbonyl)-9-[2-(3-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 19.93779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98507994
• LogD (pH = 7.4): 0.98507994
• Log P: 0.98507994
• 摩尔折射率: 116.8241 cm^3
• 极化性: 44.0592 Å^3
• 极化表面积: 85.38 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: 0
• Log P: 1.96
• LOG S: -2.99
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6