4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 373030
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nc(n[nH]1)N)C(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H19N5O3/c1-11-4-2-3-5-14(11)12-8-13-10-24(6-7-27-16(13)15(25)9-12)18(26)17-21-19(20)23-22-17/h2-5,8-9,25H,6-7,10H2,1H3,(H3,20,21,22,23)
• InChIKey: XFRNMOCYIYSDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-amino-2H-1,2,4-triazole-3-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 7.8143663
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3666122
• LogD (pH = 7.4): 2.230518
• Log P: 2.368666
• 摩尔折射率: 103.18 cm^3
• 极化性: 38.610718 Å^3
• 极化表面积: 117.36 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: 3
• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 117.36 Å^2
• 可自由旋转的化学键: 2