1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 335605
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)CCn2nc(cc2)C)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O)CCn1ccc(n1)C
• InChI: InChI=1S/C23H31N3O3/c1-17-9-11-26(24-17)12-10-22(27)25-13-14-29-21-8-7-19(15-20(21)16-25)23(28)18-5-3-2-4-6-18/h7-9,11,15,18,23,28H,2-6,10,12-14,16H2,1H3
• InChIKey: QAZURIDWVPKRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: cyclohexyl{4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.211371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6887841
• LogD (pH = 7.4): 2.6898456
• Log P: 2.6898592
• 摩尔折射率: 123.2904 cm^3
• 极化性: 43.47049 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.98
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5