(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 833608
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H20N4O3/c22-11-12-4-5-14-13(9-12)10-20(7-8-24-14)17(23)16-19-18-15-3-1-2-6-21(15)16/h4-5,9,22H,1-3,6-8,10-11H2
• InChIKey: SWGXWLOBJJFKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: [4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.991076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21603177
• LogD (pH = 7.4): 0.21610013
• Log P: 0.216101
• 摩尔折射率: 90.3344 cm^3
• 极化性: 33.1599 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.53
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2