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

• ChemBase编号: 845500
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H20ClN3O2/c1-11-9-19-16(22)6-7-21(11)10-15-12(2)23-17(20-15)13-4-3-5-14(18)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: FYXTVDIMHBTENL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20266196
• LogD (pH = 7.4): 1.8178288
• Log P: 2.1431618
• 摩尔折射率: 99.7967 cm^3
• 极化性: 35.11613 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.33
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3