2-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 393129
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c([nH]c2c1cccc2)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CC1OCCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H26N4O2/c1-2-5-17-16(4-1)19-18(20-17)14-22-6-3-9-24-15(13-22)12-21-7-10-23-11-8-21/h1-2,4-5,15H,3,6-14H2,(H,19,20)
• InChIKey: PPSXBYQYAAAGSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0591141
• LogD (pH = 7.4): 0.68813485
• Log P: 0.97543764
• 摩尔折射率: 93.5419 cm^3
• 极化性: 37.885464 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.43
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4