1-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 794390
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)COC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-14-17(21-19(26-14)15-6-3-4-7-16(15)20)12-22-8-5-9-23(11-10-22)18(24)13-25-2/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: BEFLHKAZDUAJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42832917
• LogD (pH = 7.4): 1.6332356
• Log P: 1.7262342
• 摩尔折射率: 111.4841 cm^3
• 极化性: 39.519043 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.76
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5