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

• ChemBase编号: 727900
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(CN(C(=O)CCc2cc(no2)O)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C21H28FN3O3/c1-15(2)19-14-25(21(27)9-8-18-12-20(26)23-28-18)11-3-10-24(19)13-16-4-6-17(22)7-5-16/h4-7,12,15,19H,3,8-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: APKLLLVLNCIWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.967224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4651054
• LogD (pH = 7.4): 1.9922023
• Log P: 1.9978173
• 摩尔折射率: 106.509 cm^3
• 极化性: 40.301224 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.7
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6