6-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 478803
• 分子式: C16H14ClN5O3
• 平均质量: 359.76706
• 单一同位素质量: 359.07851701
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C16H14ClN5O3/c1-9-19-16-18-7-12(15(24)22(16)20-9)14(23)21-4-5-25-13-3-2-11(17)6-10(13)8-21/h2-3,6-7H,4-5,8H2,1H3,(H,18,19,20)
• InChIKey: ZLDCEJXNKWRQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.9678335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1207862
• LogD (pH = 7.4): 2.1196709
• Log P: 2.1208034
• 摩尔折射率: 92.4469 cm^3
• 极化性: 33.874596 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 1