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

• ChemBase编号: 729726
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C17H19F2N3O2/c1-10-8-20-16(23)3-4-22(10)9-15-11(2)24-17(21-15)12-5-13(18)7-14(19)6-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,23)
• InChIKey: HNYAXRAQHVNYJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8306055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.055520933
• LogD (pH = 7.4): 1.5311505
• Log P: 1.8245208
• 摩尔折射率: 95.4247 cm^3
• 极化性: 32.643612 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: 1.74
• LOG S: -3.13
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3