N-methyl-4-{12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}benzene-1-sulfonamide

• ChemBase编号: 667273
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1ccc(S(=O)(=O)NC)cc1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C18H18N4O3S/c1-19-26(24,25)13-7-5-12(6-8-13)14-10-17(23)20-11-15-18(14)22-9-3-2-4-16(22)21-15/h2-9,14,19H,10-11H2,1H3,(H,20,23)
• InChIKey: DGKZROMJSAFWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}benzenesulfonamide
• 别名: N-methyl-4-(3-oxo-2,3,4,5-tetrahydro-1H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-5-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17220873
• LogD (pH = 7.4): 0.17607664
• Log P: 0.18387632
• 摩尔折射率: 98.249 cm^3
• 极化性: 37.85933 Å^3
• 极化表面积: 92.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.39
• 极化表面积: 92.57 Å^2
• 可自由旋转的化学键: 2