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

• ChemBase编号: 385520
• 分子式: C31H31N3O4
• 平均质量: 509.59554
• 单一同位素质量: 509.23145649
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C31H31N3O4/c1-22-5-2-3-6-28(22)25-17-26-19-33(31(35)24-7-9-27(10-8-24)34-13-4-12-32-34)14-16-37-30(26)29(18-25)38-21-23-11-15-36-20-23/h2-10,12-13,17-18,23H,11,14-16,19-21H2,1H3
• InChIKey: VEALSCAYNLAEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(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-[4-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-[4-(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): 4.774027
• LogD (pH = 7.4): 4.774083
• Log P: 4.774084
• 摩尔折射率: 147.6326 cm^3
• 极化性: 57.870335 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: -7.01
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6