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

• ChemBase编号: 326010
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(nc(c(c1C)CC(=O)NCCN1Cc2c(OC(C1)C)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-18-16-28(17-21-9-7-8-12-24(21)31-18)14-13-26-25(30)15-23-19(2)27-29(20(23)3)22-10-5-4-6-11-22/h4-12,18H,13-17H2,1-3H3,(H,26,30)
• InChIKey: QXOBNCHUIQJKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.605035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4834328
• LogD (pH = 7.4): 3.0246017
• Log P: 3.274974
• 摩尔折射率: 123.7321 cm^3
• 极化性: 47.946217 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6