2-ethyl-7-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 364056
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-3-19-15-25(13-17-11-20(26-2)9-10-21(17)27-19)14-18-12-23-24-22(18)16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,23,24)
• InChIKey: CUESMQAWDHBZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1141753
• LogD (pH = 7.4): 3.8533792
• Log P: 4.4286056
• 摩尔折射率: 107.5651 cm^3
• 极化性: 42.75083 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -3.04
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3