N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 636291
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H19N5O3/c1-10(14-17-15(22)19-18-14)16-13(21)9-20-6-7-23-12-5-3-2-4-11(12)8-20/h2-5,10H,6-9H2,1H3,(H,16,21)(H2,17,18,19,22)
• InChIKey: OSKXUMHVVBEQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.385991
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6514351
• LogD (pH = 7.4): 0.119500086
• Log P: 0.19039798
• 摩尔折射率: 82.9988 cm^3
• 极化性: 31.979609 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.1
• 极化表面积: 103.11 Å^2
• 可自由旋转的化学键: 4