7-(2-chlorobenzenesulfonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 840877
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H16ClN3O3S/c1-10-17-13-7-9-19(8-6-11(13)15(20)18-10)23(21,22)14-5-3-2-4-12(14)16/h2-5H,6-9H2,1H3,(H,17,18,20)
• InChIKey: RTKJJYAQOPGHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-chlorobenzenesulfonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2-chlorobenzenesulfonyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2-chlorophenyl)sulfonyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.981144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7771779
• LogD (pH = 7.4): 0.7673577
• Log P: 0.7773066
• 摩尔折射率: 88.7562 cm^3
• 极化性: 34.3921 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.7
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 1