N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide

• ChemBase编号: 655690
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2CCCOCC2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCCn2c(C1)cc(n2)CN1CCOCCC1)C
• InChI: InChI=1S/C15H27N5O3S/c1-17(2)24(21,22)19-6-3-7-20-15(13-19)11-14(16-20)12-18-5-4-9-23-10-8-18/h11H,3-10,12-13H2,1-2H3
• InChIKey: RWDCLHXLYZXUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide
• 别名: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-sulfonamide

理论计算性质

JChem

• 摩尔折射率: 104.6787 cm^3
• 极化性: 36.87552 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4793663
• LogD (pH = 7.4): -1.347591
• Log P: -1.2715026

Provided by Chembridge

• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: -1.31
• LOG S: -0.99