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

• ChemBase编号: 747513
• 分子式: C22H29FN4O3
• 平均质量: 416.4890632
• 单一同位素质量: 416.22236903
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCC(CC1)N1CCNC(=O)CC1
• InChI: InChI=1S/C22H29FN4O3/c1-15-19(25-22(30-15)16-3-4-18(23)20(13-16)29-2)14-26-9-5-17(6-10-26)27-11-7-21(28)24-8-12-27/h3-4,13,17H,5-12,14H2,1-2H3,(H,24,28)
• InChIKey: LTPAPZHIXJPAAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8261096
• LogD (pH = 7.4): -0.838618
• Log P: 1.1343788
• 摩尔折射率: 122.7038 cm^3
• 极化性: 43.601933 Å^3
• 极化表面积: 70.84 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.58
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4