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

• ChemBase编号: 523066
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCN1Cc2c(OC(C1)C)cccc2)C
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-18-15-27(16-20-8-6-7-11-23(20)30-18)13-12-24(29)26-19(2)21-14-25-28(17-21)22-9-4-3-5-10-22/h3-11,14,17-19H,12-13,15-16H2,1-2H3,(H,26,29)
• InChIKey: LEVBHEHWBXAUTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70082814
• LogD (pH = 7.4): 2.4748132
• Log P: 3.3606176
• 摩尔折射率: 118.4097 cm^3
• 极化性: 46.26201 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: 4.07
• LOG S: -5.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6