4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 540390
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: CCn1cc(c(n1)C)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-3-25-15-20(17(2)23-25)14-24-13-19-11-7-8-12-21(19)26-22(16-24)18-9-5-4-6-10-18/h4-12,15,22H,3,13-14,16H2,1-2H3
• InChIKey: FCZFQXHWQOBTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-phenyl-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): 1.7489688
• LogD (pH = 7.4): 3.4760594
• Log P: 4.0101976
• 摩尔折射率: 116.2338 cm^3
• 极化性: 40.54329 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3