5,6-dimethyl-1-{[3-(1,2-oxazinane-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 555400
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)N1CCCCO1
• InChI: InChI=1S/C18H21N5O2/c1-12-7-15-17(8-13(12)2)22(11-19-15)10-14-9-16(21-20-14)18(24)23-5-3-4-6-25-23/h7-9,11H,3-6,10H2,1-2H3,(H,20,21)
• InChIKey: DIAKPFNACSNRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-1-{[3-(1,2-oxazinane-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethyl-1-{[5-(1,2-oxazinane-2-carbonyl)-2H-pyrazol-3-yl]methyl}-1,3-benzodiazole
• 别名: 5,6-dimethyl-1-{[3-(1,2-oxazinan-2-ylcarbonyl)-1H-pyrazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.280623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1121032
• LogD (pH = 7.4): 2.6750166
• Log P: 2.6994243
• 摩尔折射率: 95.5161 cm^3
• 极化性: 36.50278 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.47
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3