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

• ChemBase编号: 507699
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]nc(c1)CN(C(=O)CN1Cc2c(OCC1)cccc2)C)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-22(12-16-10-17(21-20-16)14-6-7-14)19(24)13-23-8-9-25-18-5-3-2-4-15(18)11-23/h2-5,10,14H,6-9,11-13H2,1H3,(H,20,21)
• InChIKey: MUOJIRBZSKLIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.068036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55588096
• LogD (pH = 7.4): 1.4025174
• Log P: 1.4372989
• 摩尔折射率: 96.916 cm^3
• 极化性: 37.015354 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.98
• LOG S: -3.37
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5