3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 326749
• 分子式: C25H25N3O6S
• 平均质量: 495.5475
• 单一同位素质量: 495.14640654
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc3c(OCCO3)cc1)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H25N3O6S/c1-32-21-14-22(29)28-9-8-27(25(31)16-4-5-19-20(13-16)34-11-10-33-19)7-6-18(28)23(21)24(30)26-15-17-3-2-12-35-17/h2-5,12-14H,6-11,15H2,1H3,(H,26,30)
• InChIKey: SNWDFLJBNPLCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-9-methoxy-7-oxo-N-(2-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7900381
• LogD (pH = 7.4): 0.79003894
• Log P: 0.790039
• 摩尔折射率: 131.6912 cm^3
• 极化性: 49.08304 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.35
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4