6-fluoro-2-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 355644
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H23FN4O3/c19-13-2-3-15-16(10-13)21-17(20-15)18(24)23-4-1-7-26-14(12-23)11-22-5-8-25-9-6-22/h2-3,10,14H,1,4-9,11-12H2,(H,20,21)
• InChIKey: IMRNGZPHYWNBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]-3H-1,3-benzodiazole
• 别名: 6-fluoro-2-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.394788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11528554
• LogD (pH = 7.4): 0.70639473
• Log P: 0.77911365
• 摩尔折射率: 94.2376 cm^3
• 极化性: 37.05275 Å^3
• 极化表面积: 70.69 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: 0.28
• LOG S: -3.39
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3