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: 347491
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCc2n(c(nn2)CNC(=O)c2ccccc2)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1)C
• InChI: InChI=1S/C22H26N6O3/c1-15(2)12-17-13-18(26-31-17)22(30)27-9-8-19-24-25-20(28(19)11-10-27)14-23-21(29)16-6-4-3-5-7-16/h3-7,13,15H,8-12,14H2,1-2H3,(H,23,29)
• InChIKey: DJCSQVHDWYPMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 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: 14.807564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.355087
• LogD (pH = 7.4): 1.3551424
• Log P: 1.3551431
• 摩尔折射率: 117.4755 cm^3
• 极化性: 42.934517 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: 0.26
• LOG S: -5.68
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5