1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 771895
• 分子式: C22H22F2N4O3
• 平均质量: 428.4318864
• 单一同位素质量: 428.16599702
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H22F2N4O3/c23-19-5-4-17(11-20(19)24)30-15-18-12-21(26-31-18)22(29)28-8-2-7-27(9-10-28)14-16-3-1-6-25-13-16/h1,3-6,11-13H,2,7-10,14-15H2
• InChIKey: RQQZSYHFNDLXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7011067
• LogD (pH = 7.4): 2.0630558
• Log P: 2.2077208
• 摩尔折射率: 110.7571 cm^3
• 极化性: 41.241787 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.23
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6