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

• ChemBase编号: 578992
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(Cc2c[nH]nc2c2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H21N3O/c1-15-12-23(13-17-9-5-6-10-19(17)24-15)14-18-11-21-22-20(18)16-7-3-2-4-8-16/h2-11,15H,12-14H2,1H3,(H,21,22)
• InChIKey: XPHCVXHGHXONMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-methyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-methyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.475322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5915389
• LogD (pH = 7.4): 3.356296
• Log P: 4.063754
• 摩尔折射率: 96.5779 cm^3
• 极化性: 38.42356 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -2.94
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3