4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 336071
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)OC)OCC2)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)Cn1nc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C28H28N4O3/c1-19-12-20(2)32(30-19)17-21-6-4-7-22(13-21)28(33)31-10-11-35-27-25(18-31)14-24(15-26(27)34-3)23-8-5-9-29-16-23/h4-9,12-16H,10-11,17-18H2,1-3H3
• InChIKey: QFSBKDHMEQYURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-9-methoxy-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3595505
• LogD (pH = 7.4): 3.420813
• Log P: 3.4216614
• 摩尔折射率: 146.7363 cm^3
• 极化性: 52.47736 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -6.23
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4