7-chloro-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 583293
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C15H16ClN3O3S/c1-10-17-8-14(23(2,20)21)15(18-10)19-5-6-22-13-4-3-12(16)7-11(13)9-19/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: GEMWFFFVPFPLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.54397
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.160341
• LogD (pH = 7.4): 2.1605477
• Log P: 2.1605504
• 摩尔折射率: 90.004 cm^3
• 极化性: 34.430565 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.39
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 2