methyl 5-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 729918
• 分子式: C13H14ClN3O4S2
• 平均质量: 375.85096
• 单一同位素质量: 375.01142562
• SMILES: c1(S(=O)(=O)N2Cc3n(cnc3)CCC2)c(sc(c1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)N1CCCn2c(C1)cnc2)Cl
• InChI: InChI=1S/C13H14ClN3O4S2/c1-21-13(18)12-10(5-11(14)22-12)23(19,20)17-4-2-3-16-8-15-6-9(16)7-17/h5-6,8H,2-4,7H2,1H3
• InChIKey: VPXXUALPKCNNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 5-chloro-3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophene-2-carboxylate
• 别名: methyl 5-chloro-3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylsulfonyl)thiophene-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8777778
• LogD (pH = 7.4): 1.3192495
• Log P: 1.3511428
• 摩尔折射率: 86.1272 cm^3
• 极化性: 33.94279 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.38
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3