N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1-benzofuran-2-sulfonamide

• ChemBase编号: 615209
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)NC(c1n2c(nn1)CCNCC2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NS(=O)(=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C19H25N5O3S/c1-13(2)11-15(19-22-21-17-7-8-20-9-10-24(17)19)23-28(25,26)18-12-14-5-3-4-6-16(14)27-18/h3-6,12-13,15,20,23H,7-11H2,1-2H3
• InChIKey: YLZHFZMWXSITPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1-benzofuran-2-sulfonamide
• IUPAC传统名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1-benzofuran-2-sulfonamide
• 别名: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1-benzofuran-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.5534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.496005
• LogD (pH = 7.4): 0.0019722823
• Log P: 0.93507856
• 摩尔折射率: 106.6872 cm^3
• 极化性: 42.744194 Å^3
• 极化表面积: 102.05 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: 2
• Log P: 1.88
• LOG S: -2.74
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 5