7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 425494
• 分子式: C31H31N3O4
• 平均质量: 509.59554
• 单一同位素质量: 509.23145649
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C31H31N3O4/c1-22-7-2-3-8-26(22)24-17-25-19-33(31(35)27-9-4-5-10-28(27)34-13-6-12-32-34)14-16-37-30(25)29(18-24)38-21-23-11-15-36-20-23/h2-10,12-13,17-18,23H,11,14-16,19-21H2,1H3
• InChIKey: BWCUKSXNSHFXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[2-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]-9-(tetrahydro-3-furanylmethoxy)-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): 4.774028
• LogD (pH = 7.4): 4.774083
• Log P: 4.774084
• 摩尔折射率: 147.6326 cm^3
• 极化性: 57.87579 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.32
• LOG S: -6.75
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6