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

• ChemBase编号: 475833
• 分子式: C27H26N4O3
• 平均质量: 454.52034
• 单一同位素质量: 454.20049071
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)OC)OCC2)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)n1nc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C27H26N4O3/c1-18-12-19(2)31(29-18)24-8-4-6-20(14-24)27(32)30-10-11-34-26-23(17-30)13-22(15-25(26)33-3)21-7-5-9-28-16-21/h4-9,12-16H,10-11,17H2,1-3H3
• InChIKey: JJYWLFIRKUKMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)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)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)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): 3.2944899
• LogD (pH = 7.4): 3.354317
• Log P: 3.355147
• 摩尔折射率: 131.582 cm^3
• 极化性: 51.403362 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.36
• LOG S: -6.11
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3