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

• ChemBase编号: 551870
• 分子式: C21H22N4O4S3
• 平均质量: 490.61878
• 单一同位素质量: 490.0803182
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nc(sc1)SC)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCn2c(CC1)c(C(=O)NCc1cccs1)c(cc2=O)OC
• InChI: InChI=1S/C21H22N4O4S3/c1-29-16-10-17(26)25-8-7-24(20(28)14-12-32-21(23-14)30-2)6-5-15(25)18(16)19(27)22-11-13-4-3-9-31-13/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,22,27)
• InChIKey: ADOIKDOIIZEAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-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: 9-methoxy-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-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: 14.319518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6340159
• LogD (pH = 7.4): 1.6340166
• Log P: 1.6340168
• 摩尔折射率: 127.8024 cm^3
• 极化性: 47.521114 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.8
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4