N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 325339
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n12c(nnc1CCC2)CNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H21N5O2/c23-17(18-10-16-20-19-15-6-3-7-22(15)16)12-21-8-9-24-14-5-2-1-4-13(14)11-21/h1-2,4-5H,3,6-12H2,(H,18,23)
• InChIKey: YADNVRVHPSGHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-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-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.860615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9316893
• LogD (pH = 7.4): -0.24904887
• Log P: -0.22737522
• 摩尔折射率: 91.2417 cm^3
• 极化性: 34.241077 Å^3
• 极化表面积: 72.28 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: 1
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4