4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 396572
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1[nH]nc(c1)CC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1[nH]nc(c1)CC)c1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-3-16-11-17(22-21-16)13-23-6-7-25-20-15(12-23)9-14(10-18(20)24-2)19-5-4-8-26-19/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,21,22)
• InChIKey: KMLQXRGJKBXRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(5-ethyl-2H-pyrazol-3-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.546465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8942983
• LogD (pH = 7.4): 3.6088886
• Log P: 3.6327128
• 摩尔折射率: 104.9801 cm^3
• 极化性: 41.286312 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: 3.39
• LOG S: -3.78
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5