N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 498018
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O2/c1-13(9-16-10-14(2)20-21-16)19-18(23)12-22-7-8-24-17-6-4-3-5-15(17)11-22/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: PNBPDEUEMRMVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-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-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.715237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.040591214
• LogD (pH = 7.4): 0.9905454
• Log P: 1.0367264
• 摩尔折射率: 93.9516 cm^3
• 极化性: 35.902626 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.61
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5