1-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol

• ChemBase编号: 785637
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: c1(c(n(nc1C)C)Cl)CN1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1c(C)nn(c1Cl)C)CCc1ccccc1
• InChI: InChI=1S/C24H28ClN3O2/c1-17-21(24(25)27(2)26-17)16-28-12-13-30-23-11-9-19(14-20(23)15-28)22(29)10-8-18-6-4-3-5-7-18/h3-7,9,11,14,22,29H,8,10,12-13,15-16H2,1-2H3
• InChIKey: FLJVKWCNDRMXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol
• IUPAC传统名: 1-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol
• 别名: 1-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.456008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.124525
• LogD (pH = 7.4): 3.9091365
• Log P: 3.9383254
• 摩尔折射率: 132.463 cm^3
• 极化性: 46.6439 Å^3
• 极化表面积: 50.52 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: 4.21
• LOG S: -5.54
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6