N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 629653
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(Cc2c(OCC1)cccc2)CC(=O)NCCNc1nccc(c1)C
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-15-6-7-20-18(12-15)21-8-9-22-19(24)14-23-10-11-25-17-5-3-2-4-16(17)13-23/h2-7,12H,8-11,13-14H2,1H3,(H,20,21)(H,22,24)
• InChIKey: NNXOODOYPZHVJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.28366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6230495
• LogD (pH = 7.4): 1.3133582
• Log P: 1.6448686
• 摩尔折射率: 99.379 cm^3
• 极化性: 37.4968 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6