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

• ChemBase编号: 827157
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H27N3O2/c1-16-5-10-23-22(11-16)15-26(13-19(4)29-23)24(28)21-8-6-20(7-9-21)14-27-18(3)12-17(2)25-27/h5-12,19H,13-15H2,1-4H3
• InChIKey: QIAJCGRGKMLJFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0770082
• LogD (pH = 7.4): 4.0797415
• Log P: 4.0797763
• 摩尔折射率: 126.7538 cm^3
• 极化性: 43.512775 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -6.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3