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

• ChemBase编号: 524157
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C28H29N3O3/c1-33-25-10-7-21(8-11-25)28-24(17-29-30-28)19-31-13-14-34-27-12-9-22(16-23(27)18-31)26(32)15-20-5-3-2-4-6-20/h2-12,16-17,26,32H,13-15,18-19H2,1H3,(H,29,30)
• InChIKey: KRLZCKIOQFQOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-2-phenylethanol
• 别名: 1-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.132684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9432993
• LogD (pH = 7.4): 4.5158787
• Log P: 4.7950597
• 摩尔折射率: 134.476 cm^3
• 极化性: 52.876564 Å^3
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.5
• LOG S: -4.62
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 6