N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 634628
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c2c(CNC(=O)CN3Cc4c(OCC3)cccc4)cccn2)cncc1
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H21N5O2/c26-19(14-24-10-11-27-18-6-2-1-4-17(18)13-24)23-12-16-5-3-7-22-20(16)25-9-8-21-15-25/h1-9,15H,10-14H2,(H,23,26)
• InChIKey: SNGLGINTCVIGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-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-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.964482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04271751
• LogD (pH = 7.4): 1.2806027
• Log P: 1.3445859
• 摩尔折射率: 112.616 cm^3
• 极化性: 39.166924 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5