4-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 494483
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-20-16-5-3-2-4-15(16)19-18(20)17-7-6-14(24-17)11-21-8-9-23-12-13(22)10-21/h2-7,13,22H,8-12H2,1H3
• InChIKey: WRKCUTYUVWNQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4710553
• LogD (pH = 7.4): 1.1943336
• Log P: 1.5807594
• 摩尔折射率: 100.8149 cm^3
• 极化性: 36.708035 Å^3
• 极化表面积: 63.66 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: 2.02
• LOG S: -2.3
• 极化表面积: 63.66 Å^2
• 可自由旋转的化学键: 3