3-fluoro-N-({7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 473452
• 分子式: C22H25FN6O3
• 平均质量: 440.4707032
• 单一同位素质量: 440.19721691
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCc2n(c(nn2)CNC(=O)c2cc(F)ccc2)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C22H25FN6O3/c1-14(2)10-17-12-18(27-32-17)22(31)28-7-6-19-25-26-20(29(19)9-8-28)13-24-21(30)15-4-3-5-16(23)11-15/h3-5,11-12,14H,6-10,13H2,1-2H3,(H,24,30)
• InChIKey: VSNISANYIBDVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-({7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: 3-fluoro-N-({7-[(5-isobutyl-3-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.497789
• LogD (pH = 7.4): 1.4978443
• Log P: 1.497845
• 摩尔折射率: 117.6919 cm^3
• 极化性: 42.674168 Å^3
• 极化表面积: 106.15 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: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -6.04
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5